1 Summary

1.1 Dataset

Master dataset contains 591043 records. First record is a header. Each next row contains description of ligand computed from PDB database. Contains ligands queried and described in the Kowiel et al. paper “Automatic recognition of ligands in electron density by machine learning methods”.

Download all_summary.7z

#number of rows in sample mode
sampleRowsNo <- 4000
# number of rows in main dataset (with excess)
targetRowsNo <- 600000

1.1.1 Smaller dataset

If you would like to test code on smaller piece you can create it quickly with code:

#replace 100K with any number of rows
head -n 100K data/all_summary.csv > data/big_summary.csv

This report is created with parameterized Rmarkdown doc. When isSample=true for rendering will be used first 2K rows.

1.2 Analysis

Description of ligand contains few diffrent datatypes. These are mainly numerics like descriptive statistics of geometry. Because each ligand has diffrend shape some statistics don’t appear. Some attributes contains data packed at JSON format. res_name attribute contains target class which is ligand name. Description of geometry need some knowladge about crystallography and PDB data formats. My knowladge is little therefore analysis isn’t big succes, but example of work with R machine learning and analysis tools.

1.2.1 Correlation method

While analysis will be use spearman correlation because distribution of values (see charts below) and a large number of attributes suggest me that attributes doesn’t linear correlated. Therefore spearman method will be a better choice.

cor_method<-"spearman"

1.2.2 Trick

split<-0.5

1.2.3 Regression

Regression analysis in this report is an good admission to proper classification. The following parameters have been selected experimentally. Cutoff is an treshold for attributes spearman factor. Because dataset is big, training set will be 90% of whole. Choosed algorithm is Linear Regression which is standard algorithm for numeric prediction.

cutoff.reg<-0.4
part.reg<-0.9

1.2.4 Classification

The following parameters have been selected experimentally. Cutoff is strong depended on number of attributes. (Theoretically, for data form physical experiments, the higher is better). Dataset will be partitioned like 80% - training set 20% testing set with repeated k-folds cross validation. Method of training controll is dictated by distribution of records in classes.

cutoff.cla<-0.79
part.cla<-0.8
ntree<-50

1.3 Rendering

Report rendering command:

export RSTUDIO_PANDOC=/usr/lib/rstudio/bin/pandoc
Rscript src/build.r

2 Data preparation

2.1 Used R libraries

  • psych - nice, describe function
  • ggplot2 - usefull api to create plots
  • plotly - ggplot2 is good but plotly plots are more interactive and flexy
  • dplyr - human-friendly data processing api
  • friendlyeval - dynamic (by string) column selection while dlypr processing
  • reshape2 - very usefull melt function
  • DT - “DataTable” widget which makes tables powerfull
  • archive - for 7z extraction
  • grid,gridExtra - for plot grid
  • caret - ML library, need dependencies = ‘obliqueRF’,‘logicFS’

2.2 Initialization code

For the repeatability of the analysis

set.seed(23) 

2.3 Data loading

2.3.1 Downloading dataset

First step is download dataset. It’s large so will be “cached” to use in fututre.

tempFilePath <- paste(working_dir,"/../data/temp.7z",sep='')
dataFilePath <- paste(working_dir,"/../data/",params$csv_name,".csv",sep='')
if (!file.exists(dataFilePath)){
  message("Downloading data from: ",params$source_url);
  download.file(params$source_url,tempFilePath)
  archive_extract(tempFilePath,"./data");
  if (!file.exists(dataFilePath)){
    stop("Data file not found");
  }
} else {
  message("Data was downloaded previously. Be careful!")
}
## Data was downloaded previously. Be careful!

2.3.2 Reading sample data

Next, load data to memory. In next code examples data will be sotred at data variable.

# heuristic of attributes datatypes, this increase performance of main data loading
sample <- read.table(dataFilePath, nrows=sampleRowsNo, sep = ";", header = TRUE, na.strings = "nan",  quote = "'",  )
classes <- sapply(sample,class)
# need some correction in datatypes list 
classes <- ifelse(classes == "integer","numeric",classes)
classes["res_id"]<-"character"
# if should be, load all data
if (!params$isSample){
  sample <-read.table(dataFilePath, header = TRUE,  nrows=targetRowsNo, sep = ";", quote = "'", colClasses=classes, na.strings = "nan",                     comment.char = "")
}
# will be usefull
attrib.classes <- classes

2.3.3 Dataset attributes lists

For next parts necessary is to define some information about data, attributes and paramteres.

# number of most frequently ligands which will be analized 
noTopClasses <- 50

# target class for classification
attrib.target_class <- "res_name"

# target attributes for regression
attrib.reg.targets <- c("dict_atom_non_h_count","dict_atom_non_h_electron_sum")

#all attributes
attrib.all <- colnames(data)

#"local" attributes
attrib.local <- c( attrib.all[ grepl("local_res_", attrib.all)],'local_cut_by_mainchain_volume','local_near_cut_count_C','local_near_cut_count_other','local_near_cut_count_S','local_near_cut_count_O','local_near_cut_count_N')

# dict_atom attribs
attrib.dict <- attrib.all[grepl("dict_atom_", attrib.all)]

# parts 
attrib.part <- attrib.all[grepl("part_",attrib.all)]

# parts_01
attrib.part_01 <- attrib.all[grepl("part_01_",attrib.all)]

# skeleton
attrib.skeleton <- attrib.all[grepl("skeleton_",attrib.all)]

# resolution
attrib.res <- "resolution"

# params
attrib.params <- c("fo_col","fc_col","weight_col","grid_space","solvent_radius","solvent_opening_radius")

# uknown columns
attrib.unknown <- c("blob_coverage","blob_volume_coverage_second","resolution_max_limit","FoFc_square_std","res_coverage","res_volume_coverage","FoFc_mean","FoFc_min","blob_volume_coverage","res_volume_coverage_second","FoFc_std","FoFc_max","resolution")

# illegal attribs for classifications
attrib.illegal <- c(c(
  "title",
  "pdb_code",
  "res_name",
  "res_id",
  "chain_id",
  "weight_col", #is na!
  "skeleton_data"
),
attrib.unknown,
attrib.params
)

# attribs for experiments
attrib.exp_01 <- c("local_res_atom_non_h_count","local_res_atom_non_h_electron_sum")
attrib.exp_02 <- c("local_res_atom_non_h_count","dict_atom_non_h_count","dict_atom_non_h_electron_sum","local_res_atom_non_h_electron_sum")

# illegal attributes but needed 
attrib.trusted <- c(attrib.exp_01  , attrib.part_01,attrib.exp_02)

# legal attributes 
attrib.legal<-c(attrib.trusted,setdiff(attrib.all, c(attrib.illegal,attrib.local, attrib.dict)))

# legal numeric attributes
.types <- attrib.classes[attrib.legal]
attrib.legal.numeric <- names(.types)[.types=="numeric"]

# shape attributes
attrib.part.shape <- attrib.legal[grepl("_shape_",attrib.legal)]

# density attributes
attrib.part.density <- attrib.legal[grepl("_density_",attrib.legal)]

# excluded ligands
excluded_names <- c("UNK", "UNX", "UNL", "DUM", "N", "BLOB", "ALA", "ARG", "ASN", "ASP", "CYS", "GLN", "GLU", "GLY", "HIS", "ILE", "LEU", "LYS", "MET", "MSE", "PHE", "PRO", "SEC", "SER", "THR", "TRP", "TYR", "VAL", "DA", "DG", "DT", "DC", "DU", "A", "G", "T", "C", "U", "HOH", "H20", "WAT");

2.4 Data cleansing

2.4.1 Remove unnecesary ligands (project requirement)

data <- data %>%
        filter(!res_name %in% excluded_names) %>%
        filter(!is.na(res_name))

2.4.2 Find empty numeric attributes

Some empty data should be presented in part_01 charts, so it will be removed in future.

# list empty attributes
stats <- data %>% select(attrib.legal.numeric) 
max_min <- data_frame(max = apply(stats, 2, max),
                      min = apply(stats, 2, min),
                      columns = names(stats))
attrib.empty <- max_min$columns[max_min$min==max_min$max]

2.4.3 Filling data na with means

#calculate means
replacements <<- data %>% 
  select(c(attrib.legal,attrib.target_class)) %>% 
  na.omit %>%
  group_by(!!treat_string_as_col(attrib.target_class)) %>% 
  summarize_all(funs(mean))

ids <- data[,attrib.target_class]

# fill NA with means
for (col in colnames(replacements)){
  column<-data[,col]
  badidx <- is.na(column)
  if (sum(badidx)==0){
    next
  }
  
  bad_ids <- data.frame(ids[badidx])
  colnames(bad_ids)<-c(attrib.target_class)
  vals <- data.frame(bad_ids) %>% left_join(replacements, by = attrib.target_class) %>% select(!!treat_string_as_col(col))
  new_vals <- unlist(vals, use.names = FALSE)
  data[badidx,col] <- new_vals
}

# replace other na
data <- data %>% replace(is.na(.),0)

2.5 Dataset description

2.5.1 Size of dataset

## [1] "Number of rows:  3983"
## [1] "Number of attributes:  371"
## [1] "Number of legal attributes:  478"
## [1] "Number of legal numeric attributes:  370"

2.5.2 Attributes

##                                   vars    n         mean           sd
## res_name*                            1 3983 2.711300e+02 1.160500e+02
## local_res_atom_non_h_count           2 3983 1.414000e+01 1.516000e+01
## local_res_atom_non_h_electron_sum    3 3983 1.051800e+02 1.028700e+02
## part_01_shape_segments_count         4 3983 3.013400e+02 1.404910e+03
## part_01_density_segments_count       5 3983 3.013400e+02 1.404910e+03
## part_01_volume                       6 3983 2.608000e+01 3.835000e+01
## part_01_electrons                    7 3983 1.579000e+01 2.299000e+01
## part_01_mean                         8 3983 6.300000e-01 4.300000e-01
## part_01_std                          9 3983 2.000000e-01 3.200000e-01
## part_01_max                         10 3983 1.340000e+00 1.660000e+00
## part_01_max_over_std                11 3983 1.001000e+01 8.100000e+00
## part_01_skewness                    12 3983 2.000000e-01 3.600000e-01
## part_01_parts                       13 3983 1.270000e+00 7.800000e-01
## part_01_shape_O3                    14 3983 1.224312e+06 3.836550e+06
## part_01_shape_O4                    15 3983 2.320692e+12 1.389807e+13
## part_01_shape_O5                    16 3983 1.435901e+18 1.301568e+19
## part_01_shape_FL                    17 3983 1.770967e+15 1.536722e+16
## part_01_shape_O3_norm               18 3983 5.300000e-01 3.900000e-01
## part_01_shape_O4_norm               19 3983 7.000000e-02 1.000000e-01
## part_01_shape_O5_norm               20 3983 0.000000e+00 1.000000e-02
## part_01_shape_FL_norm               21 3983 1.300000e-01 1.150000e+00
## part_01_shape_I1                    22 3983 1.336329e+09 7.013813e+09
## part_01_shape_I2                    23 3983 2.700658e+18 3.173558e+19
## part_01_shape_I3                    24 3983 3.826787e+19 4.541320e+20
## part_01_shape_I4                    25 3983 1.104380e+15 9.656181e+15
## part_01_shape_I5                    26 3983 6.599881e+14 6.281037e+15
## part_01_shape_I6                    27 3983 1.749447e+16 1.746359e+17
## part_01_shape_I1_norm               28 3983 7.100000e-01 1.420000e+00
## part_01_shape_I2_norm               29 3983 1.400000e-01 8.400000e-01
## part_01_shape_I3_norm               30 3983 1.980000e+00 1.987000e+01
## part_01_shape_I4_norm               31 3983 1.100000e-01 1.120000e+00
## part_01_shape_I5_norm               32 3983 9.000000e-02 1.100000e+00
## part_01_shape_I6_norm               33 3983 5.600000e-01 2.610000e+00
## part_01_shape_M000                  34 3983 3.290080e+03 4.785580e+03
## part_01_shape_CI                    35 3983 1.300000e-01 4.560000e+00
## part_01_shape_E3_E1                 36 3983 2.500000e-01 2.100000e-01
## part_01_shape_E2_E1                 37 3983 4.300000e-01 2.500000e-01
## part_01_shape_E3_E2                 38 3983 5.600000e-01 2.400000e-01
## part_01_shape_sqrt_E1               39 3983 7.550000e+00 6.000000e+00
## part_01_shape_sqrt_E2               40 3983 4.110000e+00 2.710000e+00
## part_01_shape_sqrt_E3               41 3983 2.670000e+00 1.360000e+00
## part_01_density_O3                  42 3983 6.797320e+05 2.139839e+06
## part_01_density_O4                  43 3983 7.333063e+11 4.116393e+12
## part_01_density_O5                  44 3983 2.435589e+17 1.956303e+18
## part_01_density_FL                  45 3983 5.611938e+14 3.962092e+15
## part_01_density_O3_norm             46 3983 7.600000e-01 6.200000e-01
## part_01_density_O4_norm             47 3983 1.500000e-01 2.200000e-01
## part_01_density_O5_norm             48 3983 1.000000e-02 2.000000e-02
## part_01_density_FL_norm             49 3983 6.200000e-01 7.520000e+00
## part_01_density_I1                  50 3983 7.357738e+08 3.742923e+09
## part_01_density_I2                  51 3983 7.978277e+17 7.985949e+18
## part_01_density_I3                  52 3983 1.080312e+19 1.080344e+20
## part_01_density_I4                  53 3983 3.695592e+14 2.784563e+15
## part_01_density_I5                  54 3983 2.418029e+14 2.170508e+15
## part_01_density_I6                  55 3983 5.200582e+15 4.515455e+16
## part_01_density_I1_norm             56 3983 1.690000e+00 4.550000e+00
## part_01_density_I2_norm             57 3983 1.000000e+00 1.240000e+01
## part_01_density_I3_norm             58 3983 2.017000e+01 2.713600e+02
## part_01_density_I4_norm             59 3983 5.500000e-01 7.290000e+00
## part_01_density_I5_norm             60 3983 5.000000e-01 7.150000e+00
## part_01_density_I6_norm             61 3983 2.490000e+00 1.758000e+01
## part_01_density_M000                62 3983 1.987730e+03 2.870440e+03
## part_01_density_CI                  63 3983 1.600000e-01 5.190000e+00
## part_01_density_E3_E1               64 3983 2.600000e-01 2.200000e-01
## part_01_density_E2_E1               65 3983 4.400000e-01 2.600000e-01
## part_01_density_E3_E2               66 3983 5.600000e-01 2.400000e-01
## part_01_density_sqrt_E1             67 3983 7.250000e+00 5.860000e+00
## part_01_density_sqrt_E2             68 3983 3.920000e+00 2.610000e+00
## part_01_density_sqrt_E3             69 3983 2.540000e+00 1.280000e+00
## part_01_shape_Z_7_3                 70 3983 3.674000e+01 3.376000e+01
## part_01_shape_Z_0_0                 71 3983 2.299000e+01 1.599000e+01
## part_01_shape_Z_7_0                 72 3983 1.652000e+01 1.561000e+01
## part_01_shape_Z_7_1                 73 3983 2.566000e+01 2.397000e+01
## part_01_shape_Z_3_0                 74 3983 1.350000e+01 1.179000e+01
## part_01_shape_Z_5_2                 75 3983 3.086000e+01 2.671000e+01
## part_01_shape_Z_6_1                 76 3983 2.822000e+01 2.674000e+01
## part_01_shape_Z_3_1                 77 3983 2.155000e+01 1.737000e+01
## part_01_shape_Z_6_0                 78 3983 1.382000e+01 1.362000e+01
## part_01_shape_Z_2_1                 79 3983 3.346000e+01 2.589000e+01
## part_01_shape_Z_6_3                 80 3983 4.136000e+01 3.837000e+01
## part_01_shape_Z_2_0                 81 3983 2.454000e+01 1.850000e+01
## part_01_shape_Z_6_2                 82 3983 3.724000e+01 3.515000e+01
## part_01_shape_Z_5_0                 83 3983 1.662000e+01 1.548000e+01
## part_01_shape_Z_5_1                 84 3983 2.544000e+01 2.240000e+01
## part_01_shape_Z_4_2                 85 3983 3.833000e+01 3.353000e+01
## part_01_shape_Z_1_0                 86 3983 1.530000e+00 3.100000e-01
## part_01_shape_Z_4_1                 87 3983 3.273000e+01 2.920000e+01
## part_01_shape_Z_7_2                 88 3983 3.258000e+01 3.043000e+01
## part_01_shape_Z_4_0                 89 3983 1.811000e+01 1.661000e+01
## part_01_density_Z_7_3               90 3983 2.873000e+01 2.709000e+01
## part_01_density_Z_0_0               91 3983 1.767000e+01 1.272000e+01
## part_01_density_Z_7_0               92 3983 1.480000e+01 1.362000e+01
## part_01_density_Z_7_1               93 3983 2.142000e+01 2.008000e+01
## part_01_density_Z_3_0               94 3983 1.074000e+01 9.400000e+00
## part_01_density_Z_5_2               95 3983 2.387000e+01 2.117000e+01
## part_01_density_Z_6_1               96 3983 2.286000e+01 2.256000e+01
## part_01_density_Z_3_1               97 3983 1.621000e+01 1.352000e+01
## part_01_density_Z_6_0               98 3983 1.206000e+01 1.296000e+01
## part_01_density_Z_2_1               99 3983 2.583000e+01 2.014000e+01
## part_01_density_Z_6_3              100 3983 3.179000e+01 3.069000e+01
## part_01_density_Z_2_0              101 3983 1.989000e+01 1.510000e+01
## part_01_density_Z_6_2              102 3983 2.912000e+01 2.847000e+01
## part_01_density_Z_5_0              103 3983 1.423000e+01 1.298000e+01
## part_01_density_Z_5_1              104 3983 2.038000e+01 1.813000e+01
## part_01_density_Z_4_2              105 3983 2.958000e+01 2.626000e+01
## part_01_density_Z_1_0              106 3983 1.520000e+00 3.200000e-01
## part_01_density_Z_4_1              107 3983 2.594000e+01 2.324000e+01
## part_01_density_Z_7_2              108 3983 2.611000e+01 2.478000e+01
## part_01_density_Z_4_0              109 3983 1.566000e+01 1.445000e+01
## dict_atom_non_h_count              110 3983 1.433000e+01 1.572000e+01
## dict_atom_non_h_electron_sum       111 3983 1.067000e+02 1.064500e+02
## skeleton_cycle_4                   112 3983 6.500000e-01 1.551000e+01
## skeleton_diameter                  113 3983 2.479000e+01 3.063000e+01
## skeleton_cycle_6                   114 3983 2.000000e-02 6.800000e-01
## skeleton_cycle_7                   115 3983 1.000000e-02 4.200000e-01
## skeleton_closeness_006_008         116 3983 2.530000e+00 1.366000e+01
## skeleton_closeness_002_004         117 3983 2.000000e-02 5.000000e-01
## skeleton_cycle_3                   118 3983 1.700000e-01 5.320000e+00
## skeleton_avg_degree                119 3983 1.570000e+00 6.400000e-01
## skeleton_closeness_004_006         120 3983 7.200000e-01 7.170000e+00
## skeleton_closeness_010_012         121 3983 3.600000e+00 1.122000e+01
## skeleton_closeness_012_014         122 3983 3.350000e+00 1.016000e+01
## skeleton_edges                     123 3983 3.697000e+01 7.371000e+01
## skeleton_radius                    124 3983 1.269000e+01 1.536000e+01
## skeleton_cycle_8_plus              125 3983 4.400000e-01 1.102000e+01
## skeleton_closeness_020_030         126 3983 5.380000e+00 1.160000e+01
## skeleton_deg_5_plus                127 3983 5.200000e-01 1.664000e+01
## skeleton_closeness_016_018         128 3983 2.390000e+00 6.260000e+00
## skeleton_closeness_008_010         129 3983 3.470000e+00 1.348000e+01
## skeleton_closeness_018_020         130 3983 1.890000e+00 4.900000e+00
## skeleton_average_clustering        131 3983 0.000000e+00 0.000000e+00
## skeleton_closeness_040_050         132 3983 2.200000e+00 1.433000e+01
## skeleton_closeness_014_016         133 3983 2.910000e+00 8.670000e+00
## skeleton_center                    134 3983 1.670000e+00 2.600000e+00
## skeleton_closeness_000_002         135 3983 1.100000e-01 3.100000e-01
## skeleton_density                   136 3983 2.200000e-01 3.100000e-01
## skeleton_closeness_030_040         137 3983 2.920000e+00 9.070000e+00
## skeleton_deg_4                     138 3983 1.100000e-01 1.070000e+00
## skeleton_deg_0                     139 3983 1.100000e-01 3.100000e-01
## skeleton_deg_1                     140 3983 3.200000e+00 3.170000e+00
## skeleton_deg_2                     141 3983 3.082000e+01 4.629000e+01
## skeleton_deg_3                     142 3983 1.830000e+00 3.960000e+00
## skeleton_graph_clique_number       143 3983 1.900000e+00 3.300000e-01
## skeleton_nodes                     144 3983 3.659000e+01 5.480000e+01
## skeleton_cycles                    145 3983 1.380000e+00 3.473000e+01
## skeleton_cycle_5                   146 3983 8.000000e-02 1.930000e+00
## skeleton_closeness_050_plus        147 3983 5.110000e+00 5.710000e+00
## skeleton_periphery                 148 3983 1.990000e+00 7.300000e-01
## local_volume                       149 3983 8.379500e+02 1.246850e+03
## local_electrons                    150 3983 1.848000e+01 2.536000e+01
## local_mean                         151 3983 2.000000e-02 2.000000e-02
## local_std                          152 3983 1.200000e-01 1.000000e-01
## local_min                          153 3983 0.000000e+00 0.000000e+00
## local_max                          154 3983 1.340000e+00 1.660000e+00
## local_max_over_std                 155 3983 1.005000e+01 8.070000e+00
## local_skewness                     156 3983 2.200000e-01 1.900000e-01
## part_00_shape_segments_count       157 3983 3.694400e+02 2.074480e+03
## part_00_density_segments_count     158 3983 3.694400e+02 2.074480e+03
## part_00_volume                     159 3983 3.356000e+01 4.600000e+01
## part_00_electrons                  160 3983 1.824000e+01 2.518000e+01
## part_00_mean                       161 3983 5.800000e-01 4.000000e-01
## part_00_std                        162 3983 2.100000e-01 3.200000e-01
## part_00_max                        163 3983 1.340000e+00 1.660000e+00
## part_00_max_over_std               164 3983 1.005000e+01 8.070000e+00
## part_00_skewness                   165 3983 2.200000e-01 3.600000e-01
## part_00_parts                      166 3983 1.080000e+00 5.300000e-01
## part_00_shape_O3                   167 3983 1.606188e+06 4.814197e+06
## part_00_shape_O4                   168 3983 3.826290e+12 2.289856e+13
## part_00_shape_O5                   169 3983 3.100028e+18 2.983484e+19
## part_00_shape_FL                   170 3983 2.806647e+15 2.458727e+16
## part_00_shape_O3_norm              171 3983 4.900000e-01 3.000000e-01
## part_00_shape_O4_norm              172 3983 6.000000e-02 7.000000e-02
## part_00_shape_O5_norm              173 3983 0.000000e+00 0.000000e+00
## part_00_shape_FL_norm              174 3983 6.000000e-02 2.700000e-01
## part_00_shape_I1                   175 3983 1.764237e+09 9.010005e+09
## part_00_shape_I2                   176 3983 4.585260e+18 5.024750e+19
## part_00_shape_I3                   177 3983 6.210946e+19 7.847878e+20
## part_00_shape_I4                   178 3983 1.698252e+15 1.455890e+16
## part_00_shape_I5                   179 3983 9.593215e+14 8.527546e+15
## part_00_shape_I6                   180 3983 2.797360e+16 2.903791e+17
## part_00_shape_I1_norm              181 3983 5.400000e-01 8.800000e-01
## part_00_shape_I2_norm              182 3983 8.000000e-02 5.400000e-01
## part_00_shape_I3_norm              183 3983 7.400000e-01 5.050000e+00
## part_00_shape_I4_norm              184 3983 4.000000e-02 2.100000e-01
## part_00_shape_I5_norm              185 3983 3.000000e-02 1.800000e-01
## part_00_shape_I6_norm              186 3983 3.100000e-01 1.070000e+00
## part_00_shape_M000                 187 3983 4.195300e+03 5.749550e+03
## part_00_shape_CI                   188 3983 1.400000e-01 4.070000e+00
## part_00_shape_E3_E1                189 3983 2.400000e-01 2.000000e-01
## part_00_shape_E2_E1                190 3983 4.300000e-01 2.500000e-01
## part_00_shape_E3_E2                191 3983 5.400000e-01 2.300000e-01
## part_00_shape_sqrt_E1              192 3983 8.140000e+00 5.950000e+00
## part_00_shape_sqrt_E2              193 3983 4.500000e+00 2.710000e+00
## part_00_shape_sqrt_E3              194 3983 2.940000e+00 1.360000e+00
## part_00_density_O3                 195 3983 8.050798e+05 2.438467e+06
## part_00_density_O4                 196 3983 9.791926e+11 5.288447e+12
## part_00_density_O5                 197 3983 3.698103e+17 2.860942e+18
## part_00_density_FL                 198 3983 7.168831e+14 4.939681e+15
## part_00_density_O3_norm            199 3983 7.500000e-01 5.100000e-01
## part_00_density_O4_norm            200 3983 1.400000e-01 1.900000e-01
## part_00_density_O5_norm            201 3983 1.000000e-02 1.000000e-02
## part_00_density_FL_norm            202 3983 2.900000e-01 3.290000e+00
## part_00_density_I1                 203 3983 8.756357e+08 4.318895e+09
## part_00_density_I2                 204 3983 1.093060e+18 1.056863e+19
## part_00_density_I3                 205 3983 1.423990e+19 1.404788e+20
## part_00_density_I4                 206 3983 4.620930e+14 3.369069e+15
## part_00_density_I5                 207 3983 2.922330e+14 2.522193e+15
## part_00_density_I6                 208 3983 6.818846e+15 5.789705e+16
## part_00_density_I1_norm            209 3983 1.400000e+00 2.950000e+00
## part_00_density_I2_norm            210 3983 6.800000e-01 1.319000e+01
## part_00_density_I3_norm            211 3983 7.700000e+00 1.157000e+02
## part_00_density_I4_norm            212 3983 2.300000e-01 2.860000e+00
## part_00_density_I5_norm            213 3983 1.900000e-01 2.570000e+00
## part_00_density_I6_norm            214 3983 1.420000e+00 7.660000e+00
## part_00_density_M000               215 3983 2.280600e+03 3.147590e+03
## part_00_density_CI                 216 3983 1.700000e-01 4.680000e+00
## part_00_density_E3_E1              217 3983 2.500000e-01 2.100000e-01
## part_00_density_E2_E1              218 3983 4.300000e-01 2.500000e-01
## part_00_density_E3_E2              219 3983 5.500000e-01 2.400000e-01
## part_00_density_sqrt_E1            220 3983 7.780000e+00 5.810000e+00
## part_00_density_sqrt_E2            221 3983 4.270000e+00 2.600000e+00
## part_00_density_sqrt_E3            222 3983 2.770000e+00 1.270000e+00
## part_00_shape_Z_7_3                223 3983 4.174000e+01 3.631000e+01
## part_00_shape_Z_0_0                224 3983 2.666000e+01 1.706000e+01
## part_00_shape_Z_7_0                225 3983 1.775000e+01 1.684000e+01
## part_00_shape_Z_7_1                226 3983 2.868000e+01 2.583000e+01
## part_00_shape_Z_3_0                227 3983 1.520000e+01 1.264000e+01
## part_00_shape_Z_5_2                228 3983 3.547000e+01 2.864000e+01
## part_00_shape_Z_6_1                229 3983 3.247000e+01 2.847000e+01
## part_00_shape_Z_3_1                230 3983 2.467000e+01 1.860000e+01
## part_00_shape_Z_6_0                231 3983 1.541000e+01 1.407000e+01
## part_00_shape_Z_2_1                232 3983 3.900000e+01 2.765000e+01
## part_00_shape_Z_6_3                233 3983 4.770000e+01 4.098000e+01
## part_00_shape_Z_2_0                234 3983 2.876000e+01 1.965000e+01
## part_00_shape_Z_6_2                235 3983 4.311000e+01 3.759000e+01
## part_00_shape_Z_5_0                236 3983 1.845000e+01 1.674000e+01
## part_00_shape_Z_5_1                237 3983 2.928000e+01 2.410000e+01
## part_00_shape_Z_4_2                238 3983 4.472000e+01 3.582000e+01
## part_00_shape_Z_1_0                239 3983 1.420000e+00 2.100000e-01
## part_00_shape_Z_4_1                240 3983 3.845000e+01 3.121000e+01
## part_00_shape_Z_7_2                241 3983 3.708000e+01 3.284000e+01
## part_00_shape_Z_4_0                242 3983 2.108000e+01 1.749000e+01
## part_00_density_Z_7_3              243 3983 3.095000e+01 2.802000e+01
## part_00_density_Z_0_0              244 3983 1.941000e+01 1.296000e+01
## part_00_density_Z_7_0              245 3983 1.535000e+01 1.419000e+01
## part_00_density_Z_7_1              246 3983 2.287000e+01 2.086000e+01
## part_00_density_Z_3_0              247 3983 1.136000e+01 9.660000e+00
## part_00_density_Z_5_2              248 3983 2.589000e+01 2.177000e+01
## part_00_density_Z_6_1              249 3983 2.542000e+01 2.312000e+01
## part_00_density_Z_3_1              250 3983 1.743000e+01 1.387000e+01
## part_00_density_Z_6_0              251 3983 1.320000e+01 1.310000e+01
## part_00_density_Z_2_1              252 3983 2.855000e+01 2.058000e+01
## part_00_density_Z_6_3              253 3983 3.510000e+01 3.150000e+01
## part_00_density_Z_2_0              254 3983 2.212000e+01 1.532000e+01
## part_00_density_Z_6_2              255 3983 3.235000e+01 2.927000e+01
## part_00_density_Z_5_0              256 3983 1.509000e+01 1.344000e+01
## part_00_density_Z_5_1              257 3983 2.217000e+01 1.871000e+01
## part_00_density_Z_4_2              258 3983 3.294000e+01 2.683000e+01
## part_00_density_Z_1_0              259 3983 1.410000e+00 2.200000e-01
## part_00_density_Z_4_1              260 3983 2.915000e+01 2.372000e+01
## part_00_density_Z_7_2              261 3983 2.822000e+01 2.573000e+01
## part_00_density_Z_4_0              262 3983 1.768000e+01 1.452000e+01
## part_02_shape_segments_count       263 3983 2.451800e+02 1.017770e+03
## part_02_density_segments_count     264 3983 2.451800e+02 1.017770e+03
## part_02_volume                     265 3983 2.031000e+01 3.198000e+01
## part_02_electrons                  266 3983 1.356000e+01 2.081000e+01
## part_02_mean                       267 3983 6.600000e-01 4.800000e-01
## part_02_std                        268 3983 1.900000e-01 3.300000e-01
## part_02_max                        269 3983 1.310000e+00 1.680000e+00
## part_02_max_over_std               270 3983 9.760000e+00 8.350000e+00
## part_02_skewness                   271 3983 1.900000e-01 3.600000e-01
## part_02_parts                      272 3983 1.300000e+00 9.700000e-01
## part_02_shape_O3                   273 3983 9.684492e+05 3.060075e+06
## part_02_shape_O4                   274 3983 1.468207e+12 8.540830e+12
## part_02_shape_O5                   275 3983 7.026403e+17 5.870184e+18
## part_02_shape_FL                   276 3983 1.171190e+15 9.899953e+15
## part_02_shape_O3_norm              277 3983 5.700000e-01 5.300000e-01
## part_02_shape_O4_norm              278 3983 8.000000e-02 1.300000e-01
## part_02_shape_O5_norm              279 3983 0.000000e+00 1.000000e-02
## part_02_shape_FL_norm              280 3983 2.200000e-01 1.910000e+00
## part_02_shape_I1                   281 3983 1.043941e+09 5.464683e+09
## part_02_shape_I2                   282 3983 1.652688e+18 2.046229e+19
## part_02_shape_I3                   283 3983 2.398088e+19 2.673999e+20
## part_02_shape_I4                   284 3983 7.592085e+14 6.636170e+15
## part_02_shape_I5                   285 3983 4.845542e+14 4.718064e+15
## part_02_shape_I6                   286 3983 1.114643e+16 1.058177e+17
## part_02_shape_I1_norm              287 3983 1.050000e+00 4.360000e+00
## part_02_shape_I2_norm              288 3983 8.900000e-01 1.824000e+01
## part_02_shape_I3_norm              289 3983 3.066000e+01 8.462600e+02
## part_02_shape_I4_norm              290 3983 1.900000e-01 1.880000e+00
## part_02_shape_I5_norm              291 3983 1.700000e-01 1.880000e+00
## part_02_shape_I6_norm              292 3983 2.160000e+00 3.867000e+01
## part_02_shape_M000                 293 3983 2.692970e+03 3.980470e+03
## part_02_shape_CI                   294 3983 1.200000e-01 5.100000e+00
## part_02_shape_E3_E1                295 3983 2.700000e-01 2.200000e-01
## part_02_shape_E2_E1                296 3983 4.500000e-01 2.500000e-01
## part_02_shape_E3_E2                297 3983 5.600000e-01 2.400000e-01
## part_02_shape_sqrt_E1              298 3983 7.180000e+00 5.970000e+00
## part_02_shape_sqrt_E2              299 3983 3.870000e+00 2.650000e+00
## part_02_shape_sqrt_E3              300 3983 2.490000e+00 1.320000e+00
## part_02_density_O3                 301 3983 5.881032e+05 1.859260e+06
## part_02_density_O4                 302 3983 5.573421e+11 3.166886e+12
## part_02_density_O5                 303 3983 1.621158e+17 1.328604e+18
## part_02_density_FL                 304 3983 4.502822e+14 3.180839e+15
## part_02_density_O3_norm            305 3983 7.900000e-01 9.100000e-01
## part_02_density_O4_norm            306 3983 1.600000e-01 2.800000e-01
## part_02_density_O5_norm            307 3983 1.000000e-02 2.000000e-02
## part_02_density_FL_norm            308 3983 9.900000e-01 1.475000e+01
## part_02_density_I1                 309 3983 6.309064e+08 3.209141e+09
## part_02_density_I2                 310 3983 5.873498e+17 5.945409e+18
## part_02_density_I3                 311 3983 8.165816e+18 8.177902e+19
## part_02_density_I4                 312 3983 3.059182e+14 2.297187e+15
## part_02_density_I5                 313 3983 2.096754e+14 1.851064e+15
## part_02_density_I6                 314 3983 3.960851e+15 3.455562e+16
## part_02_density_I1_norm            315 3983 2.610000e+00 2.024000e+01
## part_02_density_I2_norm            316 3983 1.607000e+01 4.467100e+02
## part_02_density_I3_norm            317 3983 6.954600e+02 2.117295e+04
## part_02_density_I4_norm            318 3983 9.700000e-01 1.498000e+01
## part_02_density_I5_norm            319 3983 9.500000e-01 1.521000e+01
## part_02_density_I6_norm            320 3983 1.734000e+01 4.299300e+02
## part_02_density_M000               321 3983 1.786230e+03 2.591800e+03
## part_02_density_CI                 322 3983 1.300000e-01 5.620000e+00
## part_02_density_E3_E1              323 3983 2.700000e-01 2.200000e-01
## part_02_density_E2_E1              324 3983 4.500000e-01 2.600000e-01
## part_02_density_E3_E2              325 3983 5.700000e-01 2.400000e-01
## part_02_density_sqrt_E1            326 3983 6.920000e+00 5.830000e+00
## part_02_density_sqrt_E2            327 3983 3.700000e+00 2.550000e+00
## part_02_density_sqrt_E3            328 3983 2.380000e+00 1.250000e+00
## part_02_shape_Z_7_3                329 3983 3.337000e+01 3.093000e+01
## part_02_shape_Z_0_0                330 3983 2.050000e+01 1.464000e+01
## part_02_shape_Z_7_0                331 3983 1.572000e+01 1.428000e+01
## part_02_shape_Z_7_1                332 3983 2.364000e+01 2.191000e+01
## part_02_shape_Z_3_0                333 3983 1.240000e+01 1.093000e+01
## part_02_shape_Z_5_2                334 3983 2.780000e+01 2.457000e+01
## part_02_shape_Z_6_1                335 3983 2.524000e+01 2.472000e+01
## part_02_shape_Z_3_1                336 3983 1.947000e+01 1.603000e+01
## part_02_shape_Z_6_0                337 3983 1.263000e+01 1.288000e+01
## part_02_shape_Z_2_1                338 3983 2.964000e+01 2.375000e+01
## part_02_shape_Z_6_3                339 3983 3.697000e+01 3.538000e+01
## part_02_shape_Z_2_0                340 3983 2.163000e+01 1.702000e+01
## part_02_shape_Z_6_2                341 3983 3.315000e+01 3.239000e+01
## part_02_shape_Z_5_0                342 3983 1.545000e+01 1.428000e+01
## part_02_shape_Z_5_1                343 3983 2.295000e+01 2.054000e+01
## part_02_shape_Z_4_2                344 3983 3.392000e+01 3.084000e+01
## part_02_shape_Z_1_0                345 3983 1.640000e+00 4.100000e-01
## part_02_shape_Z_4_1                346 3983 2.879000e+01 2.685000e+01
## part_02_shape_Z_7_2                347 3983 2.960000e+01 2.781000e+01
## part_02_shape_Z_4_0                348 3983 1.605000e+01 1.541000e+01
## part_02_density_Z_7_3              349 3983 2.734000e+01 2.579000e+01
## part_02_density_Z_0_0              350 3983 1.654000e+01 1.216000e+01
## part_02_density_Z_7_0              351 3983 1.455000e+01 1.297000e+01
## part_02_density_Z_7_1              352 3983 2.055000e+01 1.908000e+01
## part_02_density_Z_3_0              353 3983 1.037000e+01 9.060000e+00
## part_02_density_Z_5_2              354 3983 2.259000e+01 2.023000e+01
## part_02_density_Z_6_1              355 3983 2.121000e+01 2.168000e+01
## part_02_density_Z_3_1              356 3983 1.544000e+01 1.297000e+01
## part_02_density_Z_6_0              357 3983 1.135000e+01 1.271000e+01
## part_02_density_Z_2_1              358 3983 2.402000e+01 1.925000e+01
## part_02_density_Z_6_3              359 3983 2.963000e+01 2.938000e+01
## part_02_density_Z_2_0              360 3983 1.840000e+01 1.453000e+01
## part_02_density_Z_6_2              361 3983 2.699000e+01 2.722000e+01
## part_02_density_Z_5_0              362 3983 1.377000e+01 1.244000e+01
## part_02_density_Z_5_1              363 3983 1.928000e+01 1.728000e+01
## part_02_density_Z_4_2              364 3983 2.732000e+01 2.517000e+01
## part_02_density_Z_1_0              365 3983 1.640000e+00 4.100000e-01
## part_02_density_Z_4_1              366 3983 2.376000e+01 2.230000e+01
## part_02_density_Z_7_2              367 3983 2.480000e+01 2.352000e+01
## part_02_density_Z_4_0              368 3983 1.433000e+01 1.412000e+01
## part_step_FoFc_std_min             369 3983 2.800000e+00 0.000000e+00
## part_step_FoFc_std_max             370 3983 4.050000e+00 0.000000e+00
## part_step_FoFc_std_step            371 3983 5.000000e-01 0.000000e+00
##                                         median      trimmed          mad
## res_name*                         2.720000e+02 2.754800e+02 1.393600e+02
## local_res_atom_non_h_count        6.000000e+00 1.159000e+01 7.410000e+00
## local_res_atom_non_h_electron_sum 5.100000e+01 8.787000e+01 4.596000e+01
## part_01_shape_segments_count      1.500000e+01 7.755000e+01 2.076000e+01
## part_01_density_segments_count    1.500000e+01 7.755000e+01 2.076000e+01
## part_01_volume                    1.112000e+01 1.718000e+01 1.258000e+01
## part_01_electrons                 6.340000e+00 1.044000e+01 7.710000e+00
## part_01_mean                      5.400000e-01 5.700000e-01 2.700000e-01
## part_01_std                       1.100000e-01 1.400000e-01 1.000000e-01
## part_01_max                       8.700000e-01 1.030000e+00 6.000000e-01
## part_01_max_over_std              7.370000e+00 8.470000e+00 3.890000e+00
## part_01_skewness                  1.000000e-01 1.300000e-01 1.000000e-01
## part_01_parts                     1.000000e+00 1.110000e+00 0.000000e+00
## part_01_shape_O3                  6.528160e+04 3.398517e+05 9.242707e+04
## part_01_shape_O4                  1.072739e+09 1.035814e+11 1.589560e+09
## part_01_shape_O5                  5.093818e+12 8.428667e+15 7.552049e+12
## part_01_shape_FL                  1.402595e+10 2.231602e+13 2.079473e+10
## part_01_shape_O3_norm             3.700000e-01 4.500000e-01 1.800000e-01
## part_01_shape_O4_norm             3.000000e-02 5.000000e-02 2.000000e-02
## part_01_shape_O5_norm             0.000000e+00 0.000000e+00 0.000000e+00
## part_01_shape_FL_norm             0.000000e+00 3.000000e-02 1.000000e-02
## part_01_shape_I1                  4.485827e+06 1.299549e+08 6.616492e+06
## part_01_shape_I2                  2.920093e+12 1.377335e+16 4.329308e+12
## part_01_shape_I3                  8.887954e+12 7.562913e+16 1.317723e+13
## part_01_shape_I4                  8.395741e+09 1.342563e+13 1.244747e+10
## part_01_shape_I5                  2.180352e+09 5.473876e+12 3.232588e+09
## part_01_shape_I6                  1.284272e+11 1.435413e+14 1.903968e+11
## part_01_shape_I1_norm             2.200000e-01 4.100000e-01 2.200000e-01
## part_01_shape_I2_norm             1.000000e-02 3.000000e-02 1.000000e-02
## part_01_shape_I3_norm             2.000000e-02 2.200000e-01 3.000000e-02
## part_01_shape_I4_norm             0.000000e+00 2.000000e-02 0.000000e+00
## part_01_shape_I5_norm             0.000000e+00 1.000000e-02 0.000000e+00
## part_01_shape_I6_norm             4.000000e-02 1.600000e-01 5.000000e-02
## part_01_shape_M000                1.421000e+03 2.182220e+03 1.589350e+03
## part_01_shape_CI                  0.000000e+00 4.000000e-02 8.900000e-01
## part_01_shape_E3_E1               1.800000e-01 2.200000e-01 1.800000e-01
## part_01_shape_E2_E1               4.100000e-01 4.200000e-01 3.100000e-01
## part_01_shape_E3_E2               5.800000e-01 5.600000e-01 2.800000e-01
## part_01_shape_sqrt_E1             5.400000e+00 6.500000e+00 3.710000e+00
## part_01_shape_sqrt_E2             3.240000e+00 3.670000e+00 1.820000e+00
## part_01_shape_sqrt_E3             2.380000e+00 2.490000e+00 1.120000e+00
## part_01_density_O3                3.664449e+04 1.767740e+05 5.182248e+04
## part_01_density_O4                3.263435e+08 2.846357e+10 4.836600e+08
## part_01_density_O5                7.723874e+11 1.268798e+15 1.145140e+12
## part_01_density_FL                3.448404e+09 6.233048e+12 5.112588e+09
## part_01_density_O3_norm           5.800000e-01 6.600000e-01 3.800000e-01
## part_01_density_O4_norm           8.000000e-02 1.100000e-01 8.000000e-02
## part_01_density_O5_norm           0.000000e+00 0.000000e+00 0.000000e+00
## part_01_density_FL_norm           1.000000e-02 9.000000e-02 2.000000e-02
## part_01_density_I1                2.290099e+06 6.477667e+07 3.377502e+06
## part_01_density_I2                7.668020e+11 3.363916e+15 1.136856e+12
## part_01_density_I3                2.020479e+12 1.945135e+16 2.995555e+12
## part_01_density_I4                2.214298e+09 4.304874e+12 3.282910e+09
## part_01_density_I5                8.448984e+08 2.205514e+12 1.252646e+09
## part_01_density_I6                3.619001e+10 3.728814e+13 5.365329e+10
## part_01_density_I1_norm           5.300000e-01 9.000000e-01 6.200000e-01
## part_01_density_I2_norm           4.000000e-02 1.400000e-01 6.000000e-02
## part_01_density_I3_norm           1.200000e-01 1.020000e+00 1.800000e-01
## part_01_density_I4_norm           1.000000e-02 6.000000e-02 1.000000e-02
## part_01_density_I5_norm           0.000000e+00 4.000000e-02 1.000000e-02
## part_01_density_I6_norm           1.400000e-01 4.900000e-01 2.000000e-01
## part_01_density_M000              8.127600e+02 1.321750e+03 9.717800e+02
## part_01_density_CI                0.000000e+00 5.000000e-02 9.600000e-01
## part_01_density_E3_E1             1.800000e-01 2.300000e-01 1.900000e-01
## part_01_density_E2_E1             4.100000e-01 4.300000e-01 3.200000e-01
## part_01_density_E3_E2             5.900000e-01 5.700000e-01 2.800000e-01
## part_01_density_sqrt_E1           5.040000e+00 6.210000e+00 3.440000e+00
## part_01_density_sqrt_E2           3.050000e+00 3.470000e+00 1.670000e+00
## part_01_density_sqrt_E3           2.260000e+00 2.360000e+00 1.010000e+00
## part_01_shape_Z_7_3               2.276000e+01 3.021000e+01 1.876000e+01
## part_01_shape_Z_0_0               1.841000e+01 2.057000e+01 1.214000e+01
## part_01_shape_Z_7_0               8.970000e+00 1.320000e+01 4.700000e+00
## part_01_shape_Z_7_1               1.500000e+01 2.089000e+01 1.089000e+01
## part_01_shape_Z_3_0               9.260000e+00 1.135000e+01 7.750000e+00
## part_01_shape_Z_5_2               2.085000e+01 2.602000e+01 1.806000e+01
## part_01_shape_Z_6_1               1.756000e+01 2.351000e+01 1.613000e+01
## part_01_shape_Z_3_1               1.567000e+01 1.855000e+01 1.264000e+01
## part_01_shape_Z_6_0               8.800000e+00 1.129000e+01 7.990000e+00
## part_01_shape_Z_2_1               2.489000e+01 2.924000e+01 1.792000e+01
## part_01_shape_Z_6_3               2.644000e+01 3.460000e+01 2.372000e+01
## part_01_shape_Z_2_0               1.882000e+01 2.173000e+01 1.410000e+01
## part_01_shape_Z_6_2               2.334000e+01 3.106000e+01 2.149000e+01
## part_01_shape_Z_5_0               1.017000e+01 1.361000e+01 7.890000e+00
## part_01_shape_Z_5_1               1.694000e+01 2.133000e+01 1.499000e+01
## part_01_shape_Z_4_2               2.652000e+01 3.271000e+01 2.238000e+01
## part_01_shape_Z_1_0               1.480000e+00 1.510000e+00 3.100000e-01
## part_01_shape_Z_4_1               2.232000e+01 2.791000e+01 1.975000e+01
## part_01_shape_Z_7_2               1.964000e+01 2.662000e+01 1.594000e+01
## part_01_shape_Z_4_0               1.230000e+01 1.537000e+01 1.164000e+01
## part_01_density_Z_7_3             1.676000e+01 2.328000e+01 1.256000e+01
## part_01_density_Z_0_0             1.388000e+01 1.582000e+01 9.990000e+00
## part_01_density_Z_7_0             7.940000e+00 1.188000e+01 3.640000e+00
## part_01_density_Z_7_1             1.193000e+01 1.729000e+01 7.620000e+00
## part_01_density_Z_3_0             6.890000e+00 8.910000e+00 4.940000e+00
## part_01_density_Z_5_2             1.550000e+01 1.984000e+01 1.277000e+01
## part_01_density_Z_6_1             1.419000e+01 1.894000e+01 1.468000e+01
## part_01_density_Z_3_1             1.124000e+01 1.372000e+01 8.870000e+00
## part_01_density_Z_6_0             6.620000e+00 9.590000e+00 7.060000e+00
## part_01_density_Z_2_1             1.924000e+01 2.270000e+01 1.416000e+01
## part_01_density_Z_6_3             2.007000e+01 2.642000e+01 1.968000e+01
## part_01_density_Z_2_0             1.527000e+01 1.771000e+01 1.205000e+01
## part_01_density_Z_6_2             1.837000e+01 2.417000e+01 1.866000e+01
## part_01_density_Z_5_0             8.440000e+00 1.161000e+01 5.710000e+00
## part_01_density_Z_5_1             1.316000e+01 1.691000e+01 1.065000e+01
## part_01_density_Z_4_2             2.069000e+01 2.529000e+01 1.848000e+01
## part_01_density_Z_1_0             1.470000e+00 1.500000e+00 3.200000e-01
## part_01_density_Z_4_1             1.819000e+01 2.222000e+01 1.676000e+01
## part_01_density_Z_7_2             1.483000e+01 2.107000e+01 1.072000e+01
## part_01_density_Z_4_0             1.098000e+01 1.334000e+01 1.125000e+01
## dict_atom_non_h_count             6.000000e+00 1.171000e+01 7.410000e+00
## dict_atom_non_h_electron_sum      4.800000e+01 8.926000e+01 4.596000e+01
## skeleton_cycle_4                  0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_diameter                 1.300000e+01 1.875000e+01 1.779000e+01
## skeleton_cycle_6                  0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_cycle_7                  0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_006_008        0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_002_004        0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_cycle_3                  0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_avg_degree               1.880000e+00 1.700000e+00 1.900000e-01
## skeleton_closeness_004_006        0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_010_012        0.000000e+00 2.900000e-01 0.000000e+00
## skeleton_closeness_012_014        0.000000e+00 4.800000e-01 0.000000e+00
## skeleton_edges                    1.400000e+01 2.341000e+01 1.927000e+01
## skeleton_radius                   7.000000e+00 9.710000e+00 8.900000e+00
## skeleton_cycle_8_plus             0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_020_030        0.000000e+00 2.270000e+00 0.000000e+00
## skeleton_deg_5_plus               0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_016_018        0.000000e+00 6.100000e-01 0.000000e+00
## skeleton_closeness_008_010        0.000000e+00 1.000000e-02 0.000000e+00
## skeleton_closeness_018_020        0.000000e+00 5.000000e-01 0.000000e+00
## skeleton_average_clustering       0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_040_050        0.000000e+00 8.800000e-01 0.000000e+00
## skeleton_closeness_014_016        0.000000e+00 5.300000e-01 0.000000e+00
## skeleton_center                   1.000000e+00 1.480000e+00 0.000000e+00
## skeleton_closeness_000_002        0.000000e+00 1.000000e-02 0.000000e+00
## skeleton_density                  9.000000e-02 1.500000e-01 1.100000e-01
## skeleton_closeness_030_040        0.000000e+00 1.260000e+00 0.000000e+00
## skeleton_deg_4                    0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_deg_0                    0.000000e+00 1.000000e-02 0.000000e+00
## skeleton_deg_1                    2.000000e+00 2.660000e+00 1.480000e+00
## skeleton_deg_2                    1.200000e+01 2.023000e+01 1.779000e+01
## skeleton_deg_3                    0.000000e+00 8.600000e-01 0.000000e+00
## skeleton_graph_clique_number      2.000000e+00 1.990000e+00 0.000000e+00
## skeleton_nodes                    1.500000e+01 2.425000e+01 1.927000e+01
## skeleton_cycles                   0.000000e+00 5.000000e-02 0.000000e+00
## skeleton_cycle_5                  0.000000e+00 0.000000e+00 0.000000e+00
## skeleton_closeness_050_plus       2.000000e+00 4.440000e+00 2.970000e+00
## skeleton_periphery                2.000000e+00 1.990000e+00 0.000000e+00
## local_volume                      3.491600e+02 5.411300e+02 2.734300e+02
## local_electrons                   7.870000e+00 1.266000e+01 8.710000e+00
## local_mean                        2.000000e-02 2.000000e-02 1.000000e-02
## local_std                         1.000000e-01 1.000000e-01 5.000000e-02
## local_min                         0.000000e+00 0.000000e+00 0.000000e+00
## local_max                         8.700000e-01 1.030000e+00 6.000000e-01
## local_max_over_std                7.370000e+00 8.470000e+00 3.890000e+00
## local_skewness                    1.700000e-01 1.900000e-01 9.000000e-02
## part_00_shape_segments_count      2.600000e+01 1.031700e+02 3.706000e+01
## part_00_density_segments_count    2.600000e+01 1.031700e+02 3.706000e+01
## part_00_volume                    1.529000e+01 2.301000e+01 1.557000e+01
## part_00_electrons                 7.830000e+00 1.245000e+01 8.600000e+00
## part_00_mean                      4.900000e-01 5.200000e-01 2.500000e-01
## part_00_std                       1.200000e-01 1.500000e-01 1.000000e-01
## part_00_max                       8.700000e-01 1.030000e+00 6.000000e-01
## part_00_max_over_std              7.370000e+00 8.470000e+00 3.890000e+00
## part_00_skewness                  1.100000e-01 1.500000e-01 1.000000e-01
## part_00_parts                     1.000000e+00 1.000000e+00 0.000000e+00
## part_00_shape_O3                  1.031042e+05 4.853871e+05 1.391217e+05
## part_00_shape_O4                  2.725450e+09 2.005192e+11 4.026167e+09
## part_00_shape_O5                  1.959326e+13 2.303703e+16 2.904496e+13
## part_00_shape_FL                  4.307633e+10 4.028712e+13 6.385960e+10
## part_00_shape_O3_norm             3.900000e-01 4.400000e-01 2.000000e-01
## part_00_shape_O4_norm             3.000000e-02 5.000000e-02 2.000000e-02
## part_00_shape_O5_norm             0.000000e+00 0.000000e+00 0.000000e+00
## part_00_shape_FL_norm             1.000000e-02 2.000000e-02 1.000000e-02
## part_00_shape_I1                  8.793657e+06 1.896999e+08 1.278320e+07
## part_00_shape_I2                  1.082909e+13 2.870616e+16 1.605309e+13
## part_00_shape_I3                  3.127602e+13 1.457866e+17 4.636667e+13
## part_00_shape_I4                  2.399338e+10 2.306898e+13 3.557032e+10
## part_00_shape_I5                  7.993698e+09 8.695215e+12 1.185133e+10
## part_00_shape_I6                  4.095085e+11 2.767528e+14 6.068173e+11
## part_00_shape_I1_norm             2.400000e-01 3.500000e-01 2.300000e-01
## part_00_shape_I2_norm             1.000000e-02 2.000000e-02 1.000000e-02
## part_00_shape_I3_norm             3.000000e-02 1.200000e-01 4.000000e-02
## part_00_shape_I4_norm             0.000000e+00 1.000000e-02 1.000000e-02
## part_00_shape_I5_norm             0.000000e+00 1.000000e-02 0.000000e+00
## part_00_shape_I6_norm             4.000000e-02 1.100000e-01 6.000000e-02
## part_00_shape_M000                1.911000e+03 2.876490e+03 1.946650e+03
## part_00_shape_CI                  0.000000e+00 7.000000e-02 1.190000e+00
## part_00_shape_E3_E1               1.700000e-01 2.100000e-01 1.600000e-01
## part_00_shape_E2_E1               3.900000e-01 4.100000e-01 2.900000e-01
## part_00_shape_E3_E2               5.600000e-01 5.500000e-01 2.800000e-01
## part_00_shape_sqrt_E1             5.980000e+00 7.090000e+00 3.550000e+00
## part_00_shape_sqrt_E2             3.570000e+00 4.040000e+00 1.790000e+00
## part_00_shape_sqrt_E3             2.610000e+00 2.740000e+00 1.100000e+00
## part_00_density_O3                4.996465e+04 2.264064e+05 6.753073e+04
## part_00_density_O4                6.315105e+08 4.477890e+10 9.334949e+08
## part_00_density_O5                2.081150e+12 2.515694e+15 3.085296e+12
## part_00_density_FL                9.135868e+09 9.391460e+12 1.354402e+10
## part_00_density_O3_norm           6.200000e-01 6.800000e-01 3.800000e-01
## part_00_density_O4_norm           9.000000e-02 1.100000e-01 9.000000e-02
## part_00_density_O5_norm           0.000000e+00 0.000000e+00 0.000000e+00
## part_00_density_FL_norm           2.000000e-02 7.000000e-02 3.000000e-02
## part_00_density_I1                3.716791e+06 8.589094e+07 5.411559e+06
## part_00_density_I2                2.068706e+12 5.847236e+15 3.066669e+12
## part_00_density_I3                5.546957e+12 3.091465e+16 8.223337e+12
## part_00_density_I4                5.438885e+09 6.175083e+12 8.063338e+09
## part_00_density_I5                2.258276e+09 2.994717e+12 3.348083e+09
## part_00_density_I6                7.902871e+10 5.856635e+13 1.171136e+11
## part_00_density_I1_norm           6.100000e-01 8.900000e-01 6.800000e-01
## part_00_density_I2_norm           5.000000e-02 1.300000e-01 7.000000e-02
## part_00_density_I3_norm           1.700000e-01 8.000000e-01 2.500000e-01
## part_00_density_I4_norm           1.000000e-02 5.000000e-02 2.000000e-02
## part_00_density_I5_norm           1.000000e-02 3.000000e-02 1.000000e-02
## part_00_density_I6_norm           1.800000e-01 4.400000e-01 2.500000e-01
## part_00_density_M000              9.784100e+02 1.555970e+03 1.075300e+03
## part_00_density_CI                0.000000e+00 8.000000e-02 1.310000e+00
## part_00_density_E3_E1             1.700000e-01 2.100000e-01 1.600000e-01
## part_00_density_E2_E1             3.900000e-01 4.200000e-01 3.000000e-01
## part_00_density_E3_E2             5.600000e-01 5.500000e-01 2.900000e-01
## part_00_density_sqrt_E1           5.640000e+00 6.750000e+00 3.430000e+00
## part_00_density_sqrt_E2           3.340000e+00 3.810000e+00 1.650000e+00
## part_00_density_sqrt_E3           2.450000e+00 2.580000e+00 9.700000e-01
## part_00_shape_Z_7_3               2.747000e+01 3.515000e+01 2.237000e+01
## part_00_shape_Z_0_0               2.136000e+01 2.396000e+01 1.256000e+01
## part_00_shape_Z_7_0               1.039000e+01 1.427000e+01 6.860000e+00
## part_00_shape_Z_7_1               1.798000e+01 2.380000e+01 1.477000e+01
## part_00_shape_Z_3_0               1.088000e+01 1.303000e+01 8.860000e+00
## part_00_shape_Z_5_2               2.496000e+01 3.060000e+01 1.976000e+01
## part_00_shape_Z_6_1               2.130000e+01 2.756000e+01 1.789000e+01
## part_00_shape_Z_3_1               1.842000e+01 2.157000e+01 1.329000e+01
## part_00_shape_Z_6_0               1.037000e+01 1.287000e+01 8.660000e+00
## part_00_shape_Z_2_1               2.937000e+01 3.450000e+01 1.853000e+01
## part_00_shape_Z_6_3               3.193000e+01 4.070000e+01 2.527000e+01
## part_00_shape_Z_2_0               2.263000e+01 2.575000e+01 1.468000e+01
## part_00_shape_Z_6_2               2.841000e+01 3.673000e+01 2.323000e+01
## part_00_shape_Z_5_0               1.235000e+01 1.536000e+01 1.096000e+01
## part_00_shape_Z_5_1               2.065000e+01 2.519000e+01 1.728000e+01
## part_00_shape_Z_4_2               3.214000e+01 3.891000e+01 2.371000e+01
## part_00_shape_Z_1_0               1.400000e+00 1.410000e+00 2.300000e-01
## part_00_shape_Z_4_1               2.756000e+01 3.347000e+01 2.140000e+01
## part_00_shape_Z_7_2               2.392000e+01 3.105000e+01 1.991000e+01
## part_00_shape_Z_4_0               1.545000e+01 1.836000e+01 1.275000e+01
## part_00_density_Z_7_3             1.974000e+01 2.561000e+01 1.636000e+01
## part_00_density_Z_0_0             1.528000e+01 1.746000e+01 9.910000e+00
## part_00_density_Z_7_0             8.690000e+00 1.243000e+01 5.170000e+00
## part_00_density_Z_7_1             1.426000e+01 1.883000e+01 1.121000e+01
## part_00_density_Z_3_0             7.820000e+00 9.570000e+00 6.190000e+00
## part_00_density_Z_5_2             1.796000e+01 2.199000e+01 1.480000e+01
## part_00_density_Z_6_1             1.759000e+01 2.158000e+01 1.720000e+01
## part_00_density_Z_3_1             1.253000e+01 1.498000e+01 9.510000e+00
## part_00_density_Z_6_0             8.270000e+00 1.083000e+01 8.390000e+00
## part_00_density_Z_2_1             2.165000e+01 2.528000e+01 1.422000e+01
## part_00_density_Z_6_3             2.408000e+01 2.976000e+01 2.171000e+01
## part_00_density_Z_2_0             1.728000e+01 1.987000e+01 1.187000e+01
## part_00_density_Z_6_2             2.208000e+01 2.747000e+01 2.052000e+01
## part_00_density_Z_5_0             9.790000e+00 1.252000e+01 7.760000e+00
## part_00_density_Z_5_1             1.544000e+01 1.884000e+01 1.316000e+01
## part_00_density_Z_4_2             2.383000e+01 2.866000e+01 1.836000e+01
## part_00_density_Z_1_0             1.380000e+00 1.400000e+00 2.300000e-01
## part_00_density_Z_4_1             2.137000e+01 2.548000e+01 1.678000e+01
## part_00_density_Z_7_2             1.786000e+01 2.329000e+01 1.488000e+01
## part_00_density_Z_4_0             1.315000e+01 1.549000e+01 1.123000e+01
## part_02_shape_segments_count      8.000000e+00 5.517000e+01 1.038000e+01
## part_02_density_segments_count    8.000000e+00 5.517000e+01 1.038000e+01
## part_02_volume                    8.260000e+00 1.277000e+01 1.041000e+01
## part_02_electrons                 5.060000e+00 8.660000e+00 6.770000e+00
## part_02_mean                      5.800000e-01 6.100000e-01 3.100000e-01
## part_02_std                       9.000000e-02 1.300000e-01 1.000000e-01
## part_02_max                       8.700000e-01 1.020000e+00 6.200000e-01
## part_02_max_over_std              7.370000e+00 8.470000e+00 3.890000e+00
## part_02_skewness                  8.000000e-02 1.200000e-01 1.000000e-01
## part_02_parts                     1.000000e+00 1.170000e+00 0.000000e+00
## part_02_shape_O3                  4.952646e+04 2.718243e+05 7.106832e+04
## part_02_shape_O4                  7.465400e+08 7.563785e+10 1.106621e+09
## part_02_shape_O5                  3.015696e+12 5.347527e+15 4.471070e+12
## part_02_shape_FL                  9.251181e+09 1.787139e+13 1.371579e+10
## part_02_shape_O3_norm             3.700000e-01 4.700000e-01 1.900000e-01
## part_02_shape_O4_norm             3.000000e-02 5.000000e-02 2.000000e-02
## part_02_shape_O5_norm             0.000000e+00 0.000000e+00 0.000000e+00
## part_02_shape_FL_norm             1.000000e-02 5.000000e-02 1.000000e-02
## part_02_shape_I1                  3.487240e+06 1.098678e+08 5.160208e+06
## part_02_shape_I2                  2.141929e+12 1.057196e+16 3.175623e+12
## part_02_shape_I3                  5.839122e+12 6.094429e+16 8.657081e+12
## part_02_shape_I4                  5.298543e+09 1.120752e+13 7.855617e+09
## part_02_shape_I5                  1.570852e+09 5.263289e+12 2.328945e+09
## part_02_shape_I6                  9.298165e+10 1.114787e+14 1.378540e+11
## part_02_shape_I1_norm             2.200000e-01 5.100000e-01 2.300000e-01
## part_02_shape_I2_norm             1.000000e-02 6.000000e-02 1.000000e-02
## part_02_shape_I3_norm             3.000000e-02 4.800000e-01 4.000000e-02
## part_02_shape_I4_norm             0.000000e+00 3.000000e-02 0.000000e+00
## part_02_shape_I5_norm             0.000000e+00 2.000000e-02 0.000000e+00
## part_02_shape_I6_norm             5.000000e-02 2.500000e-01 6.000000e-02
## part_02_shape_M000                1.174000e+03 1.772330e+03 1.350650e+03
## part_02_shape_CI                  0.000000e+00 2.000000e-02 6.600000e-01
## part_02_shape_E3_E1               2.000000e-01 2.400000e-01 2.100000e-01
## part_02_shape_E2_E1               4.200000e-01 4.400000e-01 3.100000e-01
## part_02_shape_E3_E2               6.000000e-01 5.700000e-01 2.800000e-01
## part_02_shape_sqrt_E1             4.990000e+00 6.140000e+00 3.610000e+00
## part_02_shape_sqrt_E2             3.050000e+00 3.430000e+00 1.820000e+00
## part_02_shape_sqrt_E3             2.250000e+00 2.320000e+00 1.120000e+00
## part_02_density_O3                3.066101e+04 1.571011e+05 4.407845e+04
## part_02_density_O4                2.832933e+08 2.460278e+10 4.199669e+08
## part_02_density_O5                6.896878e+11 1.163397e+15 1.022531e+12
## part_02_density_FL                2.804537e+09 6.729734e+12 4.158006e+09
## part_02_density_O3_norm           5.500000e-01 6.500000e-01 3.900000e-01
## part_02_density_O4_norm           8.000000e-02 1.100000e-01 8.000000e-02
## part_02_density_O5_norm           0.000000e+00 0.000000e+00 0.000000e+00
## part_02_density_FL_norm           1.000000e-02 1.300000e-01 2.000000e-02
## part_02_density_I1                1.893744e+06 6.081046e+07 2.802932e+06
## part_02_density_I2                6.367891e+11 3.540712e+15 9.441031e+11
## part_02_density_I3                1.624388e+12 2.158862e+16 2.408318e+12
## part_02_density_I4                1.833036e+09 4.556874e+12 2.717658e+09
## part_02_density_I5                7.438422e+08 2.389144e+12 1.102820e+09
## part_02_density_I6                2.936492e+10 3.898743e+13 4.353628e+10
## part_02_density_I1_norm           4.600000e-01 9.800000e-01 5.700000e-01
## part_02_density_I2_norm           3.000000e-02 1.900000e-01 5.000000e-02
## part_02_density_I3_norm           1.000000e-01 1.710000e+00 1.500000e-01
## part_02_density_I4_norm           1.000000e-02 9.000000e-02 1.000000e-02
## part_02_density_I5_norm           0.000000e+00 7.000000e-02 0.000000e+00
## part_02_density_I6_norm           1.200000e-01 6.400000e-01 1.800000e-01
## part_02_density_M000              7.217500e+02 1.189830e+03 8.898800e+02
## part_02_density_CI                0.000000e+00 3.000000e-02 6.900000e-01
## part_02_density_E3_E1             2.000000e-01 2.400000e-01 2.200000e-01
## part_02_density_E2_E1             4.200000e-01 4.400000e-01 3.200000e-01
## part_02_density_E3_E2             6.000000e-01 5.800000e-01 2.800000e-01
## part_02_density_sqrt_E1           4.670000e+00 5.880000e+00 3.370000e+00
## part_02_density_sqrt_E2           2.870000e+00 3.270000e+00 1.640000e+00
## part_02_density_sqrt_E3           2.150000e+00 2.210000e+00 1.020000e+00
## part_02_shape_Z_7_3               1.988000e+01 2.720000e+01 1.475000e+01
## part_02_shape_Z_0_0               1.664000e+01 1.830000e+01 1.128000e+01
## part_02_shape_Z_7_0               8.980000e+00 1.268000e+01 4.320000e+00
## part_02_shape_Z_7_1               1.329000e+01 1.916000e+01 8.190000e+00
## part_02_shape_Z_3_0               8.030000e+00 1.032000e+01 6.080000e+00
## part_02_shape_Z_5_2               1.792000e+01 2.314000e+01 1.468000e+01
## part_02_shape_Z_6_1               1.522000e+01 2.085000e+01 1.441000e+01
## part_02_shape_Z_3_1               1.379000e+01 1.658000e+01 1.117000e+01
## part_02_shape_Z_6_0               7.880000e+00 1.023000e+01 7.380000e+00
## part_02_shape_Z_2_1               2.164000e+01 2.577000e+01 1.627000e+01
## part_02_shape_Z_6_3               2.289000e+01 3.063000e+01 2.132000e+01
## part_02_shape_Z_2_0               1.634000e+01 1.904000e+01 1.283000e+01
## part_02_shape_Z_6_2               2.033000e+01 2.735000e+01 1.948000e+01
## part_02_shape_Z_5_0               8.770000e+00 1.259000e+01 5.820000e+00
## part_02_shape_Z_5_1               1.447000e+01 1.900000e+01 1.144000e+01
## part_02_shape_Z_4_2               2.213000e+01 2.866000e+01 1.963000e+01
## part_02_shape_Z_1_0               1.580000e+00 1.600000e+00 3.900000e-01
## part_02_shape_Z_4_1               1.832000e+01 2.426000e+01 1.698000e+01
## part_02_shape_Z_7_2               1.725000e+01 2.397000e+01 1.227000e+01
## part_02_shape_Z_4_0               1.034000e+01 1.344000e+01 1.021000e+01
## part_02_density_Z_7_3             1.500000e+01 2.203000e+01 9.690000e+00
## part_02_density_Z_0_0             1.303000e+01 1.479000e+01 9.880000e+00
## part_02_density_Z_7_0             8.560000e+00 1.175000e+01 3.790000e+00
## part_02_density_Z_7_1             1.117000e+01 1.653000e+01 6.130000e+00
## part_02_density_Z_3_0             6.420000e+00 8.560000e+00 4.150000e+00
## part_02_density_Z_5_2             1.385000e+01 1.862000e+01 1.031000e+01
## part_02_density_Z_6_1             1.164000e+01 1.736000e+01 1.228000e+01
## part_02_density_Z_3_1             1.035000e+01 1.297000e+01 7.770000e+00
## part_02_density_Z_6_0             5.550000e+00 8.860000e+00 5.960000e+00
## part_02_density_Z_2_1             1.750000e+01 2.104000e+01 1.349000e+01
## part_02_density_Z_6_3             1.780000e+01 2.441000e+01 1.792000e+01
## part_02_density_Z_2_0             1.383000e+01 1.630000e+01 1.145000e+01
## part_02_density_Z_6_2             1.573000e+01 2.217000e+01 1.637000e+01
## part_02_density_Z_5_0             8.020000e+00 1.120000e+01 4.820000e+00
## part_02_density_Z_5_1             1.158000e+01 1.586000e+01 8.180000e+00
## part_02_density_Z_4_2             1.809000e+01 2.315000e+01 1.732000e+01
## part_02_density_Z_1_0             1.580000e+00 1.600000e+00 3.900000e-01
## part_02_density_Z_4_1             1.574000e+01 2.011000e+01 1.592000e+01
## part_02_density_Z_7_2             1.332000e+01 1.990000e+01 8.180000e+00
## part_02_density_Z_4_0             9.260000e+00 1.196000e+01 1.030000e+01
## part_step_FoFc_std_min            2.800000e+00 2.800000e+00 0.000000e+00
## part_step_FoFc_std_max            4.050000e+00 4.050000e+00 0.000000e+00
## part_step_FoFc_std_step           5.000000e-01 5.000000e-01 0.000000e+00
##                                            min          max        range
## res_name*                                 1.00 4.680000e+02 4.670000e+02
## local_res_atom_non_h_count                1.00 9.100000e+01 9.000000e+01
## local_res_atom_non_h_electron_sum         7.00 7.270000e+02 7.200000e+02
## part_01_shape_segments_count              0.00 6.920200e+04 6.920200e+04
## part_01_density_segments_count            0.00 6.920200e+04 6.920200e+04
## part_01_volume                            0.00 3.102000e+02 3.102000e+02
## part_01_electrons                         0.00 1.576400e+02 1.576400e+02
## part_01_mean                              0.00 7.660000e+00 7.660000e+00
## part_01_std                               0.00 6.160000e+00 6.160000e+00
## part_01_max                               0.00 2.716000e+01 2.716000e+01
## part_01_max_over_std                      0.00 1.017200e+02 1.017200e+02
## part_01_skewness                          0.00 6.690000e+00 6.690000e+00
## part_01_parts                             0.00 2.100000e+01 2.100000e+01
## part_01_shape_O3                         75.69 5.802706e+07 5.802699e+07
## part_01_shape_O4                       1853.69 3.634605e+14 3.634605e+14
## part_01_shape_O5                      14130.00 4.528538e+20 4.528538e+20
## part_01_shape_FL                         65.43 4.218930e+17 4.218930e+17
## part_01_shape_O3_norm                     0.23 3.930000e+00 3.700000e+00
## part_01_shape_O4_norm                     0.02 1.540000e+00 1.530000e+00
## part_01_shape_O5_norm                     0.00 1.600000e-01 1.600000e-01
## part_01_shape_FL_norm                     0.00 5.782000e+01 5.782000e+01
## part_01_shape_I1                        218.28 1.378609e+11 1.378609e+11
## part_01_shape_I2                      11706.33 1.397133e+21 1.397133e+21
## part_01_shape_I3                      11280.61 1.481589e+22 1.481589e+22
## part_01_shape_I4                         29.81 2.383236e+17 2.383236e+17
## part_01_shape_I5                          1.24 1.547928e+17 1.547928e+17
## part_01_shape_I6                       5949.97 5.144136e+18 5.144136e+18
## part_01_shape_I1_norm                     0.06 3.167000e+01 3.161000e+01
## part_01_shape_I2_norm                     0.00 2.791000e+01 2.791000e+01
## part_01_shape_I3_norm                     0.00 9.678000e+02 9.678000e+02
## part_01_shape_I4_norm                     0.00 5.643000e+01 5.643000e+01
## part_01_shape_I5_norm                     0.00 5.550000e+01 5.550000e+01
## part_01_shape_I6_norm                     0.00 9.293000e+01 9.293000e+01
## part_01_shape_M000                       32.00 3.877500e+04 3.874300e+04
## part_01_shape_CI                        -49.37 4.729000e+01 9.667000e+01
## part_01_shape_E3_E1                       0.01 9.800000e-01 9.700000e-01
## part_01_shape_E2_E1                       0.02 9.900000e-01 9.800000e-01
## part_01_shape_E3_E2                       0.03 1.000000e+00 9.600000e-01
## part_01_shape_sqrt_E1                     0.98 3.740000e+01 3.641000e+01
## part_01_shape_sqrt_E2                     0.80 1.805000e+01 1.725000e+01
## part_01_shape_sqrt_E3                     0.56 9.210000e+00 8.660000e+00
## part_01_density_O3                       22.83 2.388045e+07 2.388043e+07
## part_01_density_O4                      145.03 7.348530e+13 7.348530e+13
## part_01_density_O5                      236.79 4.557089e+19 4.557089e+19
## part_01_density_FL                       -0.51 7.699235e+16 7.699235e+16
## part_01_density_O3_norm                   0.04 8.070000e+00 8.030000e+00
## part_01_density_O4_norm                   0.00 5.070000e+00 5.070000e+00
## part_01_density_O5_norm                   0.00 5.000000e-01 5.000000e-01
## part_01_density_FL_norm                   0.00 3.785500e+02 3.785500e+02
## part_01_density_I1                       85.35 4.981838e+10 4.981838e+10
## part_01_density_I2                     1374.54 2.861432e+20 2.861432e+20
## part_01_density_I3                     1706.81 2.039374e+21 2.039374e+21
## part_01_density_I4                        0.65 6.462729e+16 6.462729e+16
## part_01_density_I5                        0.02 6.385940e+16 6.385940e+16
## part_01_density_I6                      836.21 8.688290e+17 8.688290e+17
## part_01_density_I1_norm                   0.00 1.079000e+02 1.079000e+02
## part_01_density_I2_norm                   0.00 6.034400e+02 6.034400e+02
## part_01_density_I3_norm                   0.00 1.126343e+04 1.126343e+04
## part_01_density_I4_norm                   0.00 3.704700e+02 3.704700e+02
## part_01_density_I5_norm                   0.00 3.650900e+02 3.650900e+02
## part_01_density_I6_norm                   0.00 5.599300e+02 5.599300e+02
## part_01_density_M000                      8.23 1.970525e+04 1.969702e+04
## part_01_density_CI                      -62.25 5.938000e+01 1.216300e+02
## part_01_density_E3_E1                     0.01 9.800000e-01 9.700000e-01
## part_01_density_E2_E1                     0.02 1.000000e+00 9.800000e-01
## part_01_density_E3_E2                     0.03 1.000000e+00 9.700000e-01
## part_01_density_sqrt_E1                   0.97 3.650000e+01 3.553000e+01
## part_01_density_sqrt_E2                   0.80 1.739000e+01 1.659000e+01
## part_01_density_sqrt_E3                   0.55 9.390000e+00 8.840000e+00
## part_01_shape_Z_7_3                       7.68 2.089900e+02 2.013200e+02
## part_01_shape_Z_0_0                       2.76 9.621000e+01 9.345000e+01
## part_01_shape_Z_7_0                       1.56 1.146700e+02 1.131100e+02
## part_01_shape_Z_7_1                       5.52 1.565500e+02 1.510300e+02
## part_01_shape_Z_3_0                       1.10 7.122000e+01 7.012000e+01
## part_01_shape_Z_5_2                       5.77 1.546400e+02 1.488600e+02
## part_01_shape_Z_6_1                       1.80 1.588800e+02 1.570800e+02
## part_01_shape_Z_3_1                       3.70 1.003600e+02 9.666000e+01
## part_01_shape_Z_6_0                       0.13 1.064100e+02 1.062700e+02
## part_01_shape_Z_2_1                       2.54 1.601800e+02 1.576400e+02
## part_01_shape_Z_6_3                       4.05 2.515800e+02 2.475300e+02
## part_01_shape_Z_2_0                       1.41 1.139800e+02 1.125700e+02
## part_01_shape_Z_6_2                       3.01 2.269100e+02 2.239000e+02
## part_01_shape_Z_5_0                       2.02 9.489000e+01 9.287000e+01
## part_01_shape_Z_5_1                       3.80 1.316200e+02 1.278200e+02
## part_01_shape_Z_4_2                       3.08 2.122100e+02 2.091300e+02
## part_01_shape_Z_1_0                       0.82 3.010000e+00 2.200000e+00
## part_01_shape_Z_4_1                       2.00 1.748700e+02 1.728700e+02
## part_01_shape_Z_7_2                       6.76 1.899600e+02 1.832100e+02
## part_01_shape_Z_4_0                       0.04 1.115300e+02 1.114900e+02
## part_01_density_Z_7_3                     6.16 1.480400e+02 1.418800e+02
## part_01_density_Z_0_0                     1.40 6.859000e+01 6.719000e+01
## part_01_density_Z_7_0                     2.01 9.157000e+01 8.956000e+01
## part_01_density_Z_7_1                     4.47 1.154700e+02 1.110000e+02
## part_01_density_Z_3_0                     1.58 5.888000e+01 5.730000e+01
## part_01_density_Z_5_2                     4.72 1.214700e+02 1.167500e+02
## part_01_density_Z_6_1                     0.86 1.226500e+02 1.217900e+02
## part_01_density_Z_3_1                     2.99 8.267000e+01 7.968000e+01
## part_01_density_Z_6_0                     0.04 7.012000e+01 7.008000e+01
## part_01_density_Z_2_1                     1.29 1.162200e+02 1.149200e+02
## part_01_density_Z_6_3                     1.91 1.747200e+02 1.728200e+02
## part_01_density_Z_2_0                     0.54 7.743000e+01 7.689000e+01
## part_01_density_Z_6_2                     1.41 1.594500e+02 1.580400e+02
## part_01_density_Z_5_0                     2.03 8.068000e+01 7.865000e+01
## part_01_density_Z_5_1                     3.60 1.032900e+02 9.969000e+01
## part_01_density_Z_4_2                     1.50 1.503300e+02 1.488300e+02
## part_01_density_Z_1_0                     0.80 3.010000e+00 2.210000e+00
## part_01_density_Z_4_1                     0.90 1.296200e+02 1.287200e+02
## part_01_density_Z_7_2                     5.46 1.332200e+02 1.277700e+02
## part_01_density_Z_4_0                     0.10 7.350000e+01 7.340000e+01
## dict_atom_non_h_count                     0.00 1.040000e+02 1.040000e+02
## dict_atom_non_h_electron_sum              0.00 7.270000e+02 7.270000e+02
## skeleton_cycle_4                          0.00 6.300000e+02 6.300000e+02
## skeleton_diameter                         0.00 2.020000e+02 2.020000e+02
## skeleton_cycle_6                          0.00 2.700000e+01 2.700000e+01
## skeleton_cycle_7                          0.00 1.700000e+01 1.700000e+01
## skeleton_closeness_006_008                0.00 1.600000e+02 1.600000e+02
## skeleton_closeness_002_004                0.00 1.900000e+01 1.900000e+01
## skeleton_cycle_3                          0.00 1.910000e+02 1.910000e+02
## skeleton_avg_degree                       0.00 5.980000e+00 5.980000e+00
## skeleton_closeness_004_006                0.00 2.070000e+02 2.070000e+02
## skeleton_closeness_010_012                0.00 1.110000e+02 1.110000e+02
## skeleton_closeness_012_014                0.00 1.210000e+02 1.210000e+02
## skeleton_edges                            0.00 1.996000e+03 1.996000e+03
## skeleton_radius                           0.00 1.010000e+02 1.010000e+02
## skeleton_cycle_8_plus                     0.00 4.240000e+02 4.240000e+02
## skeleton_closeness_020_030                0.00 8.600000e+01 8.600000e+01
## skeleton_deg_5_plus                       0.00 6.330000e+02 6.330000e+02
## skeleton_closeness_016_018                0.00 6.100000e+01 6.100000e+01
## skeleton_closeness_008_010                0.00 1.160000e+02 1.160000e+02
## skeleton_closeness_018_020                0.00 6.000000e+01 6.000000e+01
## skeleton_average_clustering               0.00 1.200000e-01 1.200000e-01
## skeleton_closeness_040_050                0.00 5.200000e+02 5.200000e+02
## skeleton_closeness_014_016                0.00 9.200000e+01 9.200000e+01
## skeleton_center                           1.00 8.400000e+01 8.300000e+01
## skeleton_closeness_000_002                0.00 1.000000e+00 1.000000e+00
## skeleton_density                          0.00 1.000000e+00 1.000000e+00
## skeleton_closeness_030_040                0.00 4.300000e+02 4.300000e+02
## skeleton_deg_4                            0.00 3.600000e+01 3.600000e+01
## skeleton_deg_0                            0.00 1.000000e+00 1.000000e+00
## skeleton_deg_1                            0.00 3.100000e+01 3.100000e+01
## skeleton_deg_2                            0.00 3.200000e+02 3.200000e+02
## skeleton_deg_3                            0.00 3.900000e+01 3.900000e+01
## skeleton_graph_clique_number              1.00 4.000000e+00 3.000000e+00
## skeleton_nodes                            1.00 6.680000e+02 6.670000e+02
## skeleton_cycles                           0.00 1.329000e+03 1.329000e+03
## skeleton_cycle_5                          0.00 6.700000e+01 6.700000e+01
## skeleton_closeness_050_plus               0.00 2.200000e+01 2.200000e+01
## skeleton_periphery                        1.00 3.500000e+01 3.400000e+01
## local_volume                             97.34 1.186159e+04 1.176426e+04
## local_electrons                           0.34 1.713300e+02 1.710000e+02
## local_mean                                0.00 2.400000e-01 2.400000e-01
## local_std                                 0.02 1.400000e+00 1.380000e+00
## local_min                                 0.00 0.000000e+00 0.000000e+00
## local_max                                 0.11 2.716000e+01 2.705000e+01
## local_max_over_std                        3.13 1.017200e+02 9.860000e+01
## local_skewness                            0.03 3.160000e+00 3.130000e+00
## part_00_shape_segments_count              1.00 1.145770e+05 1.145760e+05
## part_00_density_segments_count            1.00 1.145770e+05 1.145760e+05
## part_00_volume                            2.05 3.835800e+02 3.815400e+02
## part_00_electrons                         0.34 1.701100e+02 1.697800e+02
## part_00_mean                              0.10 6.760000e+00 6.660000e+00
## part_00_std                               0.00 6.160000e+00 6.160000e+00
## part_00_max                               0.11 2.716000e+01 2.705000e+01
## part_00_max_over_std                      3.13 1.017200e+02 9.860000e+01
## part_00_skewness                          0.00 6.650000e+00 6.640000e+00
## part_00_parts                             1.00 2.100000e+01 2.000000e+01
## part_00_shape_O3                       2507.42 7.647636e+07 7.647385e+07
## part_00_shape_O4                    2028051.23 6.478075e+14 6.478075e+14
## part_00_shape_O5                  528951831.90 1.127080e+21 1.127080e+21
## part_00_shape_FL                      75410.80 7.904548e+17 7.904548e+17
## part_00_shape_O3_norm                     0.23 3.020000e+00 2.790000e+00
## part_00_shape_O4_norm                     0.02 1.370000e+00 1.350000e+00
## part_00_shape_O5_norm                     0.00 1.000000e-01 9.000000e-02
## part_00_shape_FL_norm                     0.00 1.130000e+01 1.130000e+01
## part_00_shape_I1                      30313.66 1.928984e+11 1.928984e+11
## part_00_shape_I2                  230223141.60 1.976908e+21 1.976908e+21
## part_00_shape_I3                  214535606.80 2.870935e+22 2.870935e+22
## part_00_shape_I4                      30251.68 3.959876e+17 3.959876e+17
## part_00_shape_I5                        145.60 2.170827e+17 2.170827e+17
## part_00_shape_I6                   26982498.61 9.457790e+18 9.457790e+18
## part_00_shape_I1_norm                     0.06 1.717000e+01 1.711000e+01
## part_00_shape_I2_norm                     0.00 2.590000e+01 2.590000e+01
## part_00_shape_I3_norm                     0.00 1.719500e+02 1.719400e+02
## part_00_shape_I4_norm                     0.00 7.900000e+00 7.900000e+00
## part_00_shape_I5_norm                     0.00 7.310000e+00 7.310000e+00
## part_00_shape_I6_norm                     0.00 2.842000e+01 2.841000e+01
## part_00_shape_M000                      256.00 4.794800e+04 4.769200e+04
## part_00_shape_CI                        -36.84 2.878000e+01 6.562000e+01
## part_00_shape_E3_E1                       0.01 9.800000e-01 9.700000e-01
## part_00_shape_E2_E1                       0.02 1.000000e+00 9.800000e-01
## part_00_shape_E3_E2                       0.03 1.000000e+00 9.600000e-01
## part_00_shape_sqrt_E1                     1.92 3.850000e+01 3.658000e+01
## part_00_shape_sqrt_E2                     1.23 1.873000e+01 1.749000e+01
## part_00_shape_sqrt_E3                     0.93 9.560000e+00 8.620000e+00
## part_00_density_O3                      437.62 2.589191e+07 2.589147e+07
## part_00_density_O4                    62868.03 8.971522e+13 8.971521e+13
## part_00_density_O5                  2774641.70 6.947446e+19 6.947446e+19
## part_00_density_FL                     6341.24 9.725088e+16 9.725088e+16
## part_00_density_O3_norm                   0.04 5.630000e+00 5.580000e+00
## part_00_density_O4_norm                   0.00 5.690000e+00 5.690000e+00
## part_00_density_O5_norm                   0.00 5.700000e-01 5.700000e-01
## part_00_density_FL_norm                   0.00 1.974900e+02 1.974900e+02
## part_00_density_I1                     5580.96 5.523904e+10 5.523903e+10
## part_00_density_I2                  8128643.59 3.507718e+20 3.507718e+20
## part_00_density_I3                  6765096.77 2.379094e+21 2.379094e+21
## part_00_density_I4                     2562.41 7.447342e+16 7.447342e+16
## part_00_density_I5                       43.18 7.340522e+16 7.340522e+16
## part_00_density_I6                   834235.39 1.028440e+18 1.028440e+18
## part_00_density_I1_norm                   0.00 1.027800e+02 1.027700e+02
## part_00_density_I2_norm                   0.00 8.189300e+02 8.189300e+02
## part_00_density_I3_norm                   0.00 6.758270e+03 6.758270e+03
## part_00_density_I4_norm                   0.00 1.713100e+02 1.713100e+02
## part_00_density_I5_norm                   0.00 1.538600e+02 1.538600e+02
## part_00_density_I6_norm                   0.00 3.505200e+02 3.505200e+02
## part_00_density_M000                     41.98 2.126414e+04 2.122215e+04
## part_00_density_CI                      -43.46 3.353000e+01 7.699000e+01
## part_00_density_E3_E1                     0.01 9.800000e-01 9.600000e-01
## part_00_density_E2_E1                     0.02 1.000000e+00 9.800000e-01
## part_00_density_E3_E2                     0.04 1.000000e+00 9.600000e-01
## part_00_density_sqrt_E1                   1.66 3.737000e+01 3.571000e+01
## part_00_density_sqrt_E2                   1.22 1.808000e+01 1.685000e+01
## part_00_density_sqrt_E3                   0.93 9.420000e+00 8.490000e+00
## part_00_shape_Z_7_3                       8.04 2.314000e+02 2.233500e+02
## part_00_shape_Z_0_0                       7.82 1.069900e+02 9.917000e+01
## part_00_shape_Z_7_0                       1.97 1.217700e+02 1.198000e+02
## part_00_shape_Z_7_1                       5.58 1.678700e+02 1.622900e+02
## part_00_shape_Z_3_0                       1.53 7.559000e+01 7.406000e+01
## part_00_shape_Z_5_2                       5.99 1.721600e+02 1.661700e+02
## part_00_shape_Z_6_1                       2.73 1.762800e+02 1.735600e+02
## part_00_shape_Z_3_1                       4.07 1.090600e+02 1.049900e+02
## part_00_shape_Z_6_0                       0.08 1.139400e+02 1.138600e+02
## part_00_shape_Z_2_1                       4.50 1.779700e+02 1.734700e+02
## part_00_shape_Z_6_3                       6.00 2.767300e+02 2.707300e+02
## part_00_shape_Z_2_0                       2.53 1.240900e+02 1.215500e+02
## part_00_shape_Z_6_2                       4.72 2.471200e+02 2.424000e+02
## part_00_shape_Z_5_0                       1.59 1.003500e+02 9.876000e+01
## part_00_shape_Z_5_1                       4.65 1.425900e+02 1.379500e+02
## part_00_shape_Z_4_2                       5.70 2.344600e+02 2.287600e+02
## part_00_shape_Z_1_0                       0.90 2.130000e+00 1.220000e+00
## part_00_shape_Z_4_1                       4.09 1.937700e+02 1.896800e+02
## part_00_shape_Z_7_2                       7.10 2.058900e+02 1.988000e+02
## part_00_shape_Z_4_0                       0.10 1.203700e+02 1.202700e+02
## part_00_density_Z_7_3                     5.76 1.521500e+02 1.463900e+02
## part_00_density_Z_0_0                     3.17 7.125000e+01 6.808000e+01
## part_00_density_Z_7_0                     1.34 9.359000e+01 9.225000e+01
## part_00_density_Z_7_1                     4.49 1.184000e+02 1.139000e+02
## part_00_density_Z_3_0                     1.26 6.166000e+01 6.041000e+01
## part_00_density_Z_5_2                     3.90 1.248900e+02 1.209900e+02
## part_00_density_Z_6_1                     1.31 1.257900e+02 1.244800e+02
## part_00_density_Z_3_1                     2.50 8.472000e+01 8.223000e+01
## part_00_density_Z_6_0                     0.19 7.058000e+01 7.039000e+01
## part_00_density_Z_2_1                     2.90 1.202000e+02 1.172900e+02
## part_00_density_Z_6_3                     2.35 1.807500e+02 1.784000e+02
## part_00_density_Z_2_0                     2.07 8.113000e+01 7.907000e+01
## part_00_density_Z_6_2                     1.90 1.672500e+02 1.653500e+02
## part_00_density_Z_5_0                     1.02 8.249000e+01 8.148000e+01
## part_00_density_Z_5_1                     3.15 1.066300e+02 1.034800e+02
## part_00_density_Z_4_2                     2.28 1.555700e+02 1.532900e+02
## part_00_density_Z_1_0                     0.88 2.120000e+00 1.240000e+00
## part_00_density_Z_4_1                     1.81 1.360200e+02 1.342100e+02
## part_00_density_Z_7_2                     5.11 1.373000e+02 1.321900e+02
## part_00_density_Z_4_0                     0.15 7.592000e+01 7.577000e+01
## part_02_shape_segments_count              0.00 4.365300e+04 4.365300e+04
## part_02_density_segments_count            0.00 4.365300e+04 4.365300e+04
## part_02_volume                            0.00 2.483400e+02 2.483400e+02
## part_02_electrons                         0.00 1.458300e+02 1.458300e+02
## part_02_mean                              0.00 7.970000e+00 7.970000e+00
## part_02_std                               0.00 6.140000e+00 6.140000e+00
## part_02_max                               0.00 2.716000e+01 2.716000e+01
## part_02_max_over_std                      0.00 1.017200e+02 1.017200e+02
## part_02_skewness                          0.00 6.550000e+00 6.550000e+00
## part_02_parts                             0.00 1.600000e+01 1.600000e+01
## part_02_shape_O3                          0.00 4.326584e+07 4.326584e+07
## part_02_shape_O4                          0.00 1.958425e+14 1.958425e+14
## part_02_shape_O5                          0.00 1.705510e+20 1.705510e+20
## part_02_shape_FL                          0.00 2.722217e+17 2.722217e+17
## part_02_shape_O3_norm                     0.00 1.493000e+01 1.493000e+01
## part_02_shape_O4_norm                     0.00 2.080000e+00 2.080000e+00
## part_02_shape_O5_norm                     0.00 2.400000e-01 2.400000e-01
## part_02_shape_FL_norm                     0.00 9.935000e+01 9.935000e+01
## part_02_shape_I1                          0.00 9.544870e+10 9.544870e+10
## part_02_shape_I2                          0.00 9.683102e+20 9.683102e+20
## part_02_shape_I3                          0.00 7.193782e+21 7.193782e+21
## part_02_shape_I4                          0.00 1.812701e+17 1.812701e+17
## part_02_shape_I5                          0.00 1.206358e+17 1.206358e+17
## part_02_shape_I6                          0.00 2.662351e+18 2.662351e+18
## part_02_shape_I1_norm                     0.00 2.279300e+02 2.279300e+02
## part_02_shape_I2_norm                     0.00 1.057300e+03 1.057300e+03
## part_02_shape_I3_norm                     0.00 5.081539e+04 5.081539e+04
## part_02_shape_I4_norm                     0.00 9.757000e+01 9.757000e+01
## part_02_shape_I5_norm                     0.00 9.637000e+01 9.637000e+01
## part_02_shape_I6_norm                     0.00 2.296000e+03 2.296000e+03
## part_02_shape_M000                        0.00 3.104200e+04 3.104200e+04
## part_02_shape_CI                        -98.04 4.797000e+01 1.460100e+02
## part_02_shape_E3_E1                       0.00 9.800000e-01 9.800000e-01
## part_02_shape_E2_E1                       0.00 1.000000e+00 1.000000e+00
## part_02_shape_E3_E2                       0.00 1.000000e+00 1.000000e+00
## part_02_shape_sqrt_E1                     0.00 3.648000e+01 3.648000e+01
## part_02_shape_sqrt_E2                     0.00 1.710000e+01 1.710000e+01
## part_02_shape_sqrt_E3                     0.00 9.000000e+00 9.000000e+00
## part_02_density_O3                        0.00 2.168079e+07 2.168079e+07
## part_02_density_O4                        0.00 6.008270e+13 6.008270e+13
## part_02_density_O5                        0.00 3.318172e+19 3.318172e+19
## part_02_density_FL                       -3.25 6.358056e+16 6.358056e+16
## part_02_density_O3_norm                   0.00 3.338000e+01 3.338000e+01
## part_02_density_O4_norm                   0.00 6.140000e+00 6.140000e+00
## part_02_density_O5_norm                   0.00 4.000000e-01 4.000000e-01
## part_02_density_FL_norm                   0.00 8.392800e+02 8.392800e+02
## part_02_density_I1                        0.00 4.545869e+10 4.545869e+10
## part_02_density_I2                        0.00 2.268308e+20 2.268308e+20
## part_02_density_I3                        0.00 1.708350e+21 1.708350e+21
## part_02_density_I4                       -0.68 5.314969e+16 5.314969e+16
## part_02_density_I5                        0.00 5.339712e+16 5.339712e+16
## part_02_density_I6                        0.00 7.108658e+17 7.108658e+17
## part_02_density_I1_norm                   0.00 1.140720e+03 1.140720e+03
## part_02_density_I2_norm                   0.00 2.649025e+04 2.649025e+04
## part_02_density_I3_norm                   0.00 1.272960e+06 1.272960e+06
## part_02_density_I4_norm                   0.00 8.249500e+02 8.249500e+02
## part_02_density_I5_norm                   0.00 8.154000e+02 8.154000e+02
## part_02_density_I6_norm                   0.00 2.569495e+04 2.569495e+04
## part_02_density_M000                      0.00 1.822935e+04 1.822935e+04
## part_02_density_CI                     -107.87 5.581000e+01 1.636800e+02
## part_02_density_E3_E1                     0.00 9.800000e-01 9.800000e-01
## part_02_density_E2_E1                     0.00 1.000000e+00 1.000000e+00
## part_02_density_E3_E2                     0.00 1.000000e+00 1.000000e+00
## part_02_density_sqrt_E1                   0.00 3.573000e+01 3.573000e+01
## part_02_density_sqrt_E2                   0.00 1.649000e+01 1.649000e+01
## part_02_density_sqrt_E3                   0.00 9.410000e+00 9.410000e+00
## part_02_shape_Z_7_3                       0.00 1.898400e+02 1.898400e+02
## part_02_shape_Z_0_0                       0.00 8.609000e+01 8.609000e+01
## part_02_shape_Z_7_0                       0.00 1.056300e+02 1.056300e+02
## part_02_shape_Z_7_1                       0.00 1.392200e+02 1.392200e+02
## part_02_shape_Z_3_0                       0.00 7.027000e+01 7.027000e+01
## part_02_shape_Z_5_2                       0.00 1.480200e+02 1.480200e+02
## part_02_shape_Z_6_1                       0.00 1.489100e+02 1.489100e+02
## part_02_shape_Z_3_1                       0.00 9.384000e+01 9.384000e+01
## part_02_shape_Z_6_0                       0.00 9.988000e+01 9.988000e+01
## part_02_shape_Z_2_1                       0.00 1.448800e+02 1.448800e+02
## part_02_shape_Z_6_3                       0.00 2.288800e+02 2.288800e+02
## part_02_shape_Z_2_0                       0.00 1.050500e+02 1.050500e+02
## part_02_shape_Z_6_2                       0.00 2.000300e+02 2.000300e+02
## part_02_shape_Z_5_0                       0.00 9.018000e+01 9.018000e+01
## part_02_shape_Z_5_1                       0.00 1.272100e+02 1.272100e+02
## part_02_shape_Z_4_2                       0.00 1.926500e+02 1.926500e+02
## part_02_shape_Z_1_0                       0.00 3.690000e+00 3.690000e+00
## part_02_shape_Z_4_1                       0.00 1.536300e+02 1.536300e+02
## part_02_shape_Z_7_2                       0.00 1.710800e+02 1.710800e+02
## part_02_shape_Z_4_0                       0.00 1.039500e+02 1.039500e+02
## part_02_density_Z_7_3                     0.00 1.444500e+02 1.444500e+02
## part_02_density_Z_0_0                     0.00 6.597000e+01 6.597000e+01
## part_02_density_Z_7_0                     0.00 8.927000e+01 8.927000e+01
## part_02_density_Z_7_1                     0.00 1.122500e+02 1.122500e+02
## part_02_density_Z_3_0                     0.00 5.700000e+01 5.700000e+01
## part_02_density_Z_5_2                     0.00 1.176300e+02 1.176300e+02
## part_02_density_Z_6_1                     0.00 1.197200e+02 1.197200e+02
## part_02_density_Z_3_1                     0.00 8.026000e+01 8.026000e+01
## part_02_density_Z_6_0                     0.00 7.019000e+01 7.019000e+01
## part_02_density_Z_2_1                     0.00 1.115200e+02 1.115200e+02
## part_02_density_Z_6_3                     0.00 1.676600e+02 1.676600e+02
## part_02_density_Z_2_0                     0.00 7.486000e+01 7.486000e+01
## part_02_density_Z_6_2                     0.00 1.509700e+02 1.509700e+02
## part_02_density_Z_5_0                     0.00 7.780000e+01 7.780000e+01
## part_02_density_Z_5_1                     0.00 9.966000e+01 9.966000e+01
## part_02_density_Z_4_2                     0.00 1.442400e+02 1.442400e+02
## part_02_density_Z_1_0                     0.00 3.690000e+00 3.690000e+00
## part_02_density_Z_4_1                     0.00 1.228000e+02 1.228000e+02
## part_02_density_Z_7_2                     0.00 1.292900e+02 1.292900e+02
## part_02_density_Z_4_0                     0.00 7.200000e+01 7.200000e+01
## part_step_FoFc_std_min                    2.80 2.800000e+00 0.000000e+00
## part_step_FoFc_std_max                    4.05 4.050000e+00 0.000000e+00
## part_step_FoFc_std_step                   0.50 5.000000e-01 0.000000e+00
##                                    skew kurtosis           se
## res_name*                         -0.22    -0.90 1.840000e+00
## local_res_atom_non_h_count         1.42     1.62 2.400000e-01
## local_res_atom_non_h_electron_sum  1.60     2.92 1.630000e+00
## part_01_shape_segments_count      31.54  1467.73 2.226000e+01
## part_01_density_segments_count    31.54  1467.73 2.226000e+01
## part_01_volume                     2.75     9.00 6.100000e-01
## part_01_electrons                  2.52     7.03 3.600000e-01
## part_01_mean                       4.16    36.77 1.000000e-02
## part_01_std                        6.93    82.53 1.000000e-02
## part_01_max                        6.12    63.25 3.000000e-02
## part_01_max_over_std               3.28    17.84 1.300000e-01
## part_01_skewness                   6.99    83.01 1.000000e-02
## part_01_parts                      7.58   130.18 1.000000e-02
## part_01_shape_O3                   6.30    52.39 6.079049e+04
## part_01_shape_O4                  12.06   199.56 2.202163e+11
## part_01_shape_O5                  18.63   476.93 2.062348e+17
## part_01_shape_FL                  16.28   330.46 2.434951e+14
## part_01_shape_O3_norm              2.31     8.28 1.000000e-02
## part_01_shape_O4_norm              4.37    32.43 0.000000e+00
## part_01_shape_O5_norm             11.28   217.59 0.000000e+00
## part_01_shape_FL_norm             36.85  1668.47 2.000000e-02
## part_01_shape_I1                  10.16   128.23 1.111345e+08
## part_01_shape_I2                  27.64  1026.22 5.028532e+17
## part_01_shape_I3                  20.30   512.89 7.195764e+18
## part_01_shape_I4                  15.52   284.68 1.530031e+14
## part_01_shape_I5                  16.74   324.37 9.952362e+13
## part_01_shape_I6                  18.19   416.91 2.767122e+15
## part_01_shape_I1_norm              7.52   101.39 2.000000e-02
## part_01_shape_I2_norm             20.50   549.62 1.000000e-02
## part_01_shape_I3_norm             34.04  1481.50 3.100000e-01
## part_01_shape_I4_norm             38.00  1733.82 2.000000e-02
## part_01_shape_I5_norm             38.34  1745.69 2.000000e-02
## part_01_shape_I6_norm             18.98   527.37 4.000000e-02
## part_01_shape_M000                 2.75     9.01 7.583000e+01
## part_01_shape_CI                   0.38    22.62 7.000000e-02
## part_01_shape_E3_E1                0.99     0.07 0.000000e+00
## part_01_shape_E2_E1                0.29    -1.09 0.000000e+00
## part_01_shape_E3_E2               -0.27    -0.94 0.000000e+00
## part_01_shape_sqrt_E1              1.74     3.26 1.000000e-01
## part_01_shape_sqrt_E2              1.48     1.83 4.000000e-02
## part_01_shape_sqrt_E3              1.34     2.13 2.000000e-02
## part_01_density_O3                 5.86    42.45 3.390595e+04
## part_01_density_O4                 9.59   111.55 6.522463e+10
## part_01_density_O5                13.78   235.75 3.099781e+16
## part_01_density_FL                10.84   138.18 6.277972e+13
## part_01_density_O3_norm            3.25    20.71 1.000000e-02
## part_01_density_O4_norm            7.32    98.28 0.000000e+00
## part_01_density_O5_norm           12.53   286.86 0.000000e+00
## part_01_density_FL_norm           38.66  1765.25 1.200000e-01
## part_01_density_I1                 8.86    89.91 5.930698e+07
## part_01_density_I2                20.26   544.55 1.265381e+17
## part_01_density_I3                13.23   188.53 1.711815e+18
## part_01_density_I4                13.68   234.98 4.412166e+13
## part_01_density_I5                19.09   448.12 3.439191e+13
## part_01_density_I6                12.69   178.62 7.154781e+14
## part_01_density_I1_norm           11.75   205.73 7.000000e-02
## part_01_density_I2_norm           37.80  1654.73 2.000000e-01
## part_01_density_I3_norm           29.68  1034.98 4.300000e+00
## part_01_density_I4_norm           39.32  1817.46 1.200000e-01
## part_01_density_I5_norm           39.58  1839.69 1.100000e-01
## part_01_density_I6_norm           19.84   482.88 2.800000e-01
## part_01_density_M000               2.51     7.03 4.548000e+01
## part_01_density_CI                 0.46    26.30 8.000000e-02
## part_01_density_E3_E1              0.96    -0.01 0.000000e+00
## part_01_density_E2_E1              0.28    -1.11 0.000000e+00
## part_01_density_E3_E2             -0.28    -0.96 0.000000e+00
## part_01_density_sqrt_E1            1.75     3.20 9.000000e-02
## part_01_density_sqrt_E2            1.54     2.02 4.000000e-02
## part_01_density_sqrt_E3            1.45     2.63 2.000000e-02
## part_01_shape_Z_7_3                1.67     2.50 5.300000e-01
## part_01_shape_Z_0_0                1.39     1.71 2.500000e-01
## part_01_shape_Z_7_0                2.11     4.90 2.500000e-01
## part_01_shape_Z_7_1                1.73     2.79 3.800000e-01
## part_01_shape_Z_3_0                1.67     2.86 1.900000e-01
## part_01_shape_Z_5_2                1.57     2.18 4.200000e-01
## part_01_shape_Z_6_1                1.58     2.25 4.200000e-01
## part_01_shape_Z_3_1                1.56     2.28 2.800000e-01
## part_01_shape_Z_6_0                1.81     3.66 2.200000e-01
## part_01_shape_Z_2_1                1.52     2.20 4.100000e-01
## part_01_shape_Z_6_3                1.63     2.62 6.100000e-01
## part_01_shape_Z_2_0                1.38     1.67 2.900000e-01
## part_01_shape_Z_6_2                1.61     2.50 5.600000e-01
## part_01_shape_Z_5_0                1.73     2.95 2.500000e-01
## part_01_shape_Z_5_1                1.57     2.18 3.500000e-01
## part_01_shape_Z_4_2                1.58     2.46 5.300000e-01
## part_01_shape_Z_1_0                0.85     0.88 0.000000e+00
## part_01_shape_Z_4_1                1.51     2.13 4.600000e-01
## part_01_shape_Z_7_2                1.66     2.42 4.800000e-01
## part_01_shape_Z_4_0                1.50     2.19 2.600000e-01
## part_01_density_Z_7_3              1.70     2.51 4.300000e-01
## part_01_density_Z_0_0              1.26     1.20 2.000000e-01
## part_01_density_Z_7_0              2.07     4.44 2.200000e-01
## part_01_density_Z_7_1              1.74     2.69 3.200000e-01
## part_01_density_Z_3_0              1.76     3.07 1.500000e-01
## part_01_density_Z_5_2              1.60     2.22 3.400000e-01
## part_01_density_Z_6_1              1.42     1.45 3.600000e-01
## part_01_density_Z_3_1              1.63     2.50 2.100000e-01
## part_01_density_Z_6_0              1.64     2.31 2.100000e-01
## part_01_density_Z_2_1              1.42     1.76 3.200000e-01
## part_01_density_Z_6_3              1.52     1.99 4.900000e-01
## part_01_density_Z_2_0              1.23     1.04 2.400000e-01
## part_01_density_Z_6_2              1.48     1.78 4.500000e-01
## part_01_density_Z_5_0              1.76     2.90 2.100000e-01
## part_01_density_Z_5_1              1.59     2.18 2.900000e-01
## part_01_density_Z_4_2              1.48     1.95 4.200000e-01
## part_01_density_Z_1_0              0.83     0.82 1.000000e-02
## part_01_density_Z_4_1              1.40     1.60 3.700000e-01
## part_01_density_Z_7_2              1.69     2.44 3.900000e-01
## part_01_density_Z_4_0              1.35     1.37 2.300000e-01
## dict_atom_non_h_count              1.48     2.17 2.500000e-01
## dict_atom_non_h_electron_sum       1.62     3.16 1.690000e+00
## skeleton_cycle_4                  33.14  1138.88 2.500000e-01
## skeleton_diameter                  1.83     3.43 4.900000e-01
## skeleton_cycle_6                  33.06  1129.40 1.000000e-02
## skeleton_cycle_7                  35.61  1325.85 1.000000e-02
## skeleton_closeness_006_008         6.72    50.10 2.200000e-01
## skeleton_closeness_002_004        31.93  1063.67 1.000000e-02
## skeleton_cycle_3                  31.90  1024.88 8.000000e-02
## skeleton_avg_degree               -1.25     2.97 1.000000e-02
## skeleton_closeness_004_006        15.88   317.08 1.100000e-01
## skeleton_closeness_010_012         3.64    14.18 1.800000e-01
## skeleton_closeness_012_014         4.10    21.52 1.600000e-01
## skeleton_edges                    11.93   255.07 1.170000e+00
## skeleton_radius                    1.81     3.34 2.400000e-01
## skeleton_cycle_8_plus             32.46  1076.91 1.700000e-01
## skeleton_closeness_020_030         2.31     4.83 1.800000e-01
## skeleton_deg_5_plus               32.37  1065.65 2.600000e-01
## skeleton_closeness_016_018         3.18    12.05 1.000000e-01
## skeleton_closeness_008_010         4.70    23.67 2.100000e-01
## skeleton_closeness_018_020         3.42    17.29 8.000000e-02
## skeleton_average_clustering       24.46   640.86 0.000000e+00
## skeleton_closeness_040_050        30.76  1027.12 2.300000e-01
## skeleton_closeness_014_016         4.47    27.11 1.400000e-01
## skeleton_center                   18.05   420.90 4.000000e-02
## skeleton_closeness_000_002         2.48     4.15 0.000000e+00
## skeleton_density                   1.65     1.40 0.000000e+00
## skeleton_closeness_030_040        27.06  1234.54 1.400000e-01
## skeleton_deg_4                    26.58   799.45 2.000000e-02
## skeleton_deg_0                     2.48     4.15 0.000000e+00
## skeleton_deg_1                     3.29    16.20 5.000000e-02
## skeleton_deg_2                     2.39     6.28 7.300000e-01
## skeleton_deg_3                     3.80    18.86 6.000000e-02
## skeleton_graph_clique_number      -1.77     5.32 1.000000e-02
## skeleton_nodes                     3.00    14.21 8.700000e-01
## skeleton_cycles                   32.39  1069.36 5.500000e-01
## skeleton_cycle_5                  31.69  1018.36 3.000000e-02
## skeleton_closeness_050_plus        0.71    -0.99 9.000000e-02
## skeleton_periphery                24.08  1056.13 1.000000e-02
## local_volume                       3.48    16.00 1.976000e+01
## local_electrons                    2.42     6.41 4.000000e-01
## local_mean                         3.16    16.62 0.000000e+00
## local_std                          4.00    26.61 0.000000e+00
## local_min                           NaN      NaN 0.000000e+00
## local_max                          6.14    63.54 3.000000e-02
## local_max_over_std                 3.33    18.16 1.300000e-01
## local_skewness                     4.73    37.95 0.000000e+00
## part_00_shape_segments_count      42.79  2310.17 3.287000e+01
## part_00_density_segments_count    42.79  2310.17 3.287000e+01
## part_00_volume                     2.64     8.35 7.300000e-01
## part_00_electrons                  2.45     6.58 4.000000e-01
## part_00_mean                       4.10    33.46 1.000000e-02
## part_00_std                        6.83    80.11 1.000000e-02
## part_00_max                        6.14    63.54 3.000000e-02
## part_00_max_over_std               3.33    18.16 1.300000e-01
## part_00_skewness                   7.05    84.92 1.000000e-02
## part_00_parts                     19.71   604.50 1.000000e-02
## part_00_shape_O3                   6.22    53.23 7.628142e+04
## part_00_shape_O4                  13.11   243.98 3.628298e+11
## part_00_shape_O5                  21.72   643.00 4.727359e+17
## part_00_shape_FL                  17.82   414.73 3.895877e+14
## part_00_shape_O3_norm              2.01     5.74 0.000000e+00
## part_00_shape_O4_norm              4.78    45.40 0.000000e+00
## part_00_shape_O5_norm             10.53   172.98 0.000000e+00
## part_00_shape_FL_norm             24.77   902.34 0.000000e+00
## part_00_shape_I1                  10.52   144.66 1.427644e+08
## part_00_shape_I2                  23.24   716.43 7.961764e+17
## part_00_shape_I3                  23.95   712.08 1.243504e+19
## part_00_shape_I4                  15.86   307.86 2.306872e+14
## part_00_shape_I5                  15.36   277.98 1.351198e+14
## part_00_shape_I6                  20.91   551.76 4.601084e+15
## part_00_shape_I1_norm              5.93    66.24 1.000000e-02
## part_00_shape_I2_norm             32.44  1404.62 1.000000e-02
## part_00_shape_I3_norm             23.05   678.56 8.000000e-02
## part_00_shape_I4_norm             24.30   787.55 0.000000e+00
## part_00_shape_I5_norm             25.69   858.23 0.000000e+00
## part_00_shape_I6_norm             12.82   259.45 2.000000e-02
## part_00_shape_M000                 2.64     8.35 9.110000e+01
## part_00_shape_CI                   0.37    12.08 6.000000e-02
## part_00_shape_E3_E1                1.14     0.51 0.000000e+00
## part_00_shape_E2_E1                0.38    -1.01 0.000000e+00
## part_00_shape_E3_E2               -0.16    -0.96 0.000000e+00
## part_00_shape_sqrt_E1              1.75     3.26 9.000000e-02
## part_00_shape_sqrt_E2              1.49     1.82 4.000000e-02
## part_00_shape_sqrt_E3              1.40     2.12 2.000000e-02
## part_00_density_O3                 5.65    39.39 3.863774e+04
## part_00_density_O4                 9.13   100.71 8.379595e+10
## part_00_density_O5                13.37   226.10 4.533190e+16
## part_00_density_FL                10.65   134.12 7.826972e+13
## part_00_density_O3_norm            2.13     8.69 1.000000e-02
## part_00_density_O4_norm            9.41   208.13 0.000000e+00
## part_00_density_O5_norm           18.41   633.26 0.000000e+00
## part_00_density_FL_norm           54.23  3220.60 5.000000e-02
## part_00_density_I1                 8.69    86.78 6.843330e+07
## part_00_density_I2                19.22   477.21 1.674610e+17
## part_00_density_I3                13.04   181.20 2.225900e+18
## part_00_density_I4                12.98   210.72 5.338321e+13
## part_00_density_I5                18.15   408.26 3.996438e+13
## part_00_density_I6                12.39   168.48 9.173842e+14
## part_00_density_I1_norm           13.88   379.55 5.000000e-02
## part_00_density_I2_norm           60.02  3714.49 2.100000e-01
## part_00_density_I3_norm           50.85  2914.72 1.830000e+00
## part_00_density_I4_norm           54.39  3230.56 5.000000e-02
## part_00_density_I5_norm           53.99  3191.72 4.000000e-02
## part_00_density_I6_norm           27.86  1129.63 1.200000e-01
## part_00_density_M000               2.45     6.58 4.987000e+01
## part_00_density_CI                 0.38    14.27 7.000000e-02
## part_00_density_E3_E1              1.11     0.39 0.000000e+00
## part_00_density_E2_E1              0.37    -1.04 0.000000e+00
## part_00_density_E3_E2             -0.18    -0.98 0.000000e+00
## part_00_density_sqrt_E1            1.74     3.19 9.000000e-02
## part_00_density_sqrt_E2            1.55     1.96 4.000000e-02
## part_00_density_sqrt_E3            1.52     2.65 2.000000e-02
## part_00_shape_Z_7_3                1.59     2.24 5.800000e-01
## part_00_shape_Z_0_0                1.41     1.66 2.700000e-01
## part_00_shape_Z_7_0                2.01     4.44 2.700000e-01
## part_00_shape_Z_7_1                1.65     2.51 4.100000e-01
## part_00_shape_Z_3_0                1.59     2.51 2.000000e-01
## part_00_shape_Z_5_2                1.49     1.91 4.500000e-01
## part_00_shape_Z_6_1                1.54     2.14 4.500000e-01
## part_00_shape_Z_3_1                1.51     2.08 2.900000e-01
## part_00_shape_Z_6_0                1.78     3.65 2.200000e-01
## part_00_shape_Z_2_1                1.51     2.09 4.400000e-01
## part_00_shape_Z_6_3                1.59     2.47 6.500000e-01
## part_00_shape_Z_2_0                1.38     1.62 3.100000e-01
## part_00_shape_Z_6_2                1.57     2.34 6.000000e-01
## part_00_shape_Z_5_0                1.63     2.55 2.700000e-01
## part_00_shape_Z_5_1                1.48     1.86 3.800000e-01
## part_00_shape_Z_4_2                1.54     2.32 5.700000e-01
## part_00_shape_Z_1_0                0.40    -0.41 0.000000e+00
## part_00_shape_Z_4_1                1.47     2.00 4.900000e-01
## part_00_shape_Z_7_2                1.58     2.12 5.200000e-01
## part_00_shape_Z_4_0                1.45     2.08 2.800000e-01
## part_00_density_Z_7_3              1.62     2.27 4.400000e-01
## part_00_density_Z_0_0              1.30     1.25 2.100000e-01
## part_00_density_Z_7_0              1.95     3.95 2.200000e-01
## part_00_density_Z_7_1              1.64     2.37 3.300000e-01
## part_00_density_Z_3_0              1.67     2.75 1.500000e-01
## part_00_density_Z_5_2              1.53     1.99 3.500000e-01
## part_00_density_Z_6_1              1.37     1.36 3.700000e-01
## part_00_density_Z_3_1              1.57     2.31 2.200000e-01
## part_00_density_Z_6_0              1.56     2.09 2.100000e-01
## part_00_density_Z_2_1              1.45     1.79 3.300000e-01
## part_00_density_Z_6_3              1.49     1.94 5.000000e-01
## part_00_density_Z_2_0              1.25     1.05 2.400000e-01
## part_00_density_Z_6_2              1.44     1.71 4.600000e-01
## part_00_density_Z_5_0              1.65     2.51 2.100000e-01
## part_00_density_Z_5_1              1.50     1.90 3.000000e-01
## part_00_density_Z_4_2              1.48     1.96 4.300000e-01
## part_00_density_Z_1_0              0.39    -0.41 0.000000e+00
## part_00_density_Z_4_1              1.40     1.61 3.800000e-01
## part_00_density_Z_7_2              1.60     2.15 4.100000e-01
## part_00_density_Z_4_0              1.31     1.29 2.300000e-01
## part_02_shape_segments_count      21.84   842.31 1.613000e+01
## part_02_density_segments_count    21.84   842.31 1.613000e+01
## part_02_volume                     2.88     9.86 5.100000e-01
## part_02_electrons                  2.59     7.58 3.300000e-01
## part_02_mean                       3.53    29.99 1.000000e-02
## part_02_std                        6.95    83.31 1.000000e-02
## part_02_max                        5.95    60.87 3.000000e-02
## part_02_max_over_std               3.01    16.00 1.300000e-01
## part_02_skewness                   6.93    80.85 1.000000e-02
## part_02_parts                      3.97    34.34 2.000000e-02
## part_02_shape_O3                   6.34    51.74 4.848718e+04
## part_02_shape_O4                  11.14   160.15 1.353303e+11
## part_02_shape_O5                  15.58   313.68 9.301362e+16
## part_02_shape_FL                  15.55   297.32 1.568657e+14
## part_02_shape_O3_norm              7.21   147.07 1.000000e-02
## part_02_shape_O4_norm              4.91    39.13 0.000000e+00
## part_02_shape_O5_norm             11.94   249.03 0.000000e+00
## part_02_shape_FL_norm             38.85  1881.23 3.000000e-02
## part_02_shape_I1                   9.91   117.22 8.658843e+07
## part_02_shape_I2                  31.88  1331.25 3.242269e+17
## part_02_shape_I3                  17.20   351.60 4.236977e+18
## part_02_shape_I4                  16.14   312.59 1.051507e+14
## part_02_shape_I5                  18.07   376.77 7.475817e+13
## part_02_shape_I6                  15.81   301.87 1.676691e+15
## part_02_shape_I1_norm             36.92  1845.88 7.000000e-02
## part_02_shape_I2_norm             50.19  2836.83 2.900000e-01
## part_02_shape_I3_norm             54.81  3256.46 1.341000e+01
## part_02_shape_I4_norm             39.32  1879.45 3.000000e-02
## part_02_shape_I5_norm             38.88  1817.41 3.000000e-02
## part_02_shape_I6_norm             53.05  3110.51 6.100000e-01
## part_02_shape_M000                 2.83     9.66 6.307000e+01
## part_02_shape_CI                  -1.76    57.52 8.000000e-02
## part_02_shape_E3_E1                0.84    -0.27 0.000000e+00
## part_02_shape_E2_E1                0.22    -1.08 0.000000e+00
## part_02_shape_E3_E2               -0.34    -0.90 0.000000e+00
## part_02_shape_sqrt_E1              1.75     3.34 9.000000e-02
## part_02_shape_sqrt_E2              1.50     1.99 4.000000e-02
## part_02_shape_sqrt_E3              1.37     2.38 2.000000e-02
## part_02_density_O3                 6.03    45.49 2.946015e+04
## part_02_density_O4                10.14   126.40 5.017961e+10
## part_02_density_O5                14.43   256.07 2.105186e+16
## part_02_density_FL                11.25   149.51 5.040070e+13
## part_02_density_O3_norm           14.20   435.79 1.000000e-02
## part_02_density_O4_norm            8.29   115.19 0.000000e+00
## part_02_density_O5_norm            9.23   130.02 0.000000e+00
## part_02_density_FL_norm           48.48  2655.28 2.300000e-01
## part_02_density_I1                 9.05    94.29 5.084914e+07
## part_02_density_I2                21.60   635.95 9.420558e+16
## part_02_density_I3                13.83   212.00 1.295796e+18
## part_02_density_I4                14.34   258.80 3.639915e+13
## part_02_density_I5                19.68   473.22 2.933029e+13
## part_02_density_I6                13.26   200.09 5.475371e+14
## part_02_density_I1_norm           45.90  2518.37 3.200000e-01
## part_02_density_I2_norm           53.07  3100.37 7.080000e+00
## part_02_density_I3_norm           55.01  3273.43 3.354900e+02
## part_02_density_I4_norm           45.60  2369.76 2.400000e-01
## part_02_density_I5_norm           43.65  2175.28 2.400000e-01
## part_02_density_I6_norm           54.07  3194.90 6.810000e+00
## part_02_density_M000               2.54     7.38 4.107000e+01
## part_02_density_CI                -1.63    54.59 9.000000e-02
## part_02_density_E3_E1              0.82    -0.31 0.000000e+00
## part_02_density_E2_E1              0.22    -1.09 0.000000e+00
## part_02_density_E3_E2             -0.35    -0.91 0.000000e+00
## part_02_density_sqrt_E1            1.76     3.28 9.000000e-02
## part_02_density_sqrt_E2            1.57     2.25 4.000000e-02
## part_02_density_sqrt_E3            1.48     2.87 2.000000e-02
## part_02_shape_Z_7_3                1.75     2.86 4.900000e-01
## part_02_shape_Z_0_0                1.40     1.86 2.300000e-01
## part_02_shape_Z_7_0                2.19     5.40 2.300000e-01
## part_02_shape_Z_7_1                1.82     3.17 3.500000e-01
## part_02_shape_Z_3_0                1.78     3.36 1.700000e-01
## part_02_shape_Z_5_2                1.66     2.56 3.900000e-01
## part_02_shape_Z_6_1                1.61     2.40 3.900000e-01
## part_02_shape_Z_3_1                1.64     2.64 2.500000e-01
## part_02_shape_Z_6_0                1.84     3.80 2.000000e-01
## part_02_shape_Z_2_1                1.56     2.41 3.800000e-01
## part_02_shape_Z_6_3                1.67     2.84 5.600000e-01
## part_02_shape_Z_2_0                1.40     1.83 2.700000e-01
## part_02_shape_Z_6_2                1.65     2.68 5.100000e-01
## part_02_shape_Z_5_0                1.85     3.47 2.300000e-01
## part_02_shape_Z_5_1                1.68     2.62 3.300000e-01
## part_02_shape_Z_4_2                1.62     2.68 4.900000e-01
## part_02_shape_Z_1_0                0.89     1.45 1.000000e-02
## part_02_shape_Z_4_1                1.56     2.31 4.300000e-01
## part_02_shape_Z_7_2                1.75     2.81 4.400000e-01
## part_02_shape_Z_4_0                1.56     2.38 2.400000e-01
## part_02_density_Z_7_3              1.77     2.79 4.100000e-01
## part_02_density_Z_0_0              1.25     1.21 1.900000e-01
## part_02_density_Z_7_0              2.15     4.85 2.100000e-01
## part_02_density_Z_7_1              1.83     3.03 3.000000e-01
## part_02_density_Z_3_0              1.84     3.41 1.400000e-01
## part_02_density_Z_5_2              1.67     2.48 3.200000e-01
## part_02_density_Z_6_1              1.45     1.55 3.400000e-01
## part_02_density_Z_3_1              1.69     2.77 2.100000e-01
## part_02_density_Z_6_0              1.70     2.49 2.000000e-01
## part_02_density_Z_2_1              1.42     1.78 3.000000e-01
## part_02_density_Z_6_3              1.54     2.05 4.700000e-01
## part_02_density_Z_2_0              1.24     1.07 2.300000e-01
## part_02_density_Z_6_2              1.50     1.84 4.300000e-01
## part_02_density_Z_5_0              1.85     3.28 2.000000e-01
## part_02_density_Z_5_1              1.68     2.50 2.700000e-01
## part_02_density_Z_4_2              1.48     1.97 4.000000e-01
## part_02_density_Z_1_0              0.88     1.37 1.000000e-02
## part_02_density_Z_4_1              1.41     1.62 3.500000e-01
## part_02_density_Z_7_2              1.77     2.75 3.700000e-01
## part_02_density_Z_4_0              1.40     1.47 2.200000e-01
## part_step_FoFc_std_min              NaN      NaN 0.000000e+00
## part_step_FoFc_std_max              NaN      NaN 0.000000e+00
## part_step_FoFc_std_step             NaN      NaN 0.000000e+00

3 Analysis

3.0.1 Choose top 50 ligands, number of examples per class

top50 <- data %>% 
          group_by(!!treat_string_as_col(attrib.target_class)) %>% 
          summarize(numberOfExamples = n()) %>% 
          arrange(desc(numberOfExamples)) %>% 
          head(noTopClasses) 

prettyTable(top50)
.topClasses<-unlist(top50[,attrib.target_class],use.names = FALSE)
data <- data %>% filter( !!treat_string_as_col(attrib.target_class) %in% .topClasses )

3.0.2 Split data to trainData and labels

data.train <- data %>% select_(.dots=setdiff(colnames(data),attrib.target_class))
.labels <- data %>% select_(.dots=c(attrib.target_class)) %>% droplevels()
data.labels <- .labels[,attrib.target_class]

3.0.3 Remove zero variantion

zv <- apply(data.train, 2, function(x) length(unique(x)) == 1)
data.train <- data.train[, !zv]

3.0.4 Correlation

Calculate correlation

correlation <- cor(data.train,method=cor_method)
correlation.melted <- melt(correlation)

Correlation on heat map looks like chart below:

3.0.5 Distribution of atoms and electrons

3.0.6 Analyze part_01 parameters

To explore information hidden in structure of ligand preview distribution of values.

### The 10 most incompatible classes I understand by incmpatible sum(abs(local,dict))

4 Machine Learning

4.1 Split data

splitting <- createDataPartition(y = data.labels,p=split, list=FALSE )

4.1.1 Remove illegal attributes before regression

data.train <- data.train %>% select_(.dots=unique(c(setdiff(colnames(data.train),c( attrib.exp_01 )),attrib.exp_02)))

4.2 Predict number of electrons or atoms with regression

## [1] "dict_atom_non_h_count  RMSE=  12.1426846827486"
## [1] "dict_atom_non_h_count  RSquared=  0.420026038672368"

## [1] "dict_atom_non_h_electron_sum  RMSE=  88.4481422677253"
## [1] "dict_atom_non_h_electron_sum  RSquared=  0.308101630800535"

4.3 Predict ligand name

4.3.1 Remove illegal attributes after regression

data.train <- data.train %>% select_(.dots=setdiff(colnames(data.train),c( attrib.exp_02,attrib.local, attrib.dict )))

4.3.2 Trick

data.train <- data.train[-splitting,]
data.labels <- data.labels[-splitting]
estimated_atoms <-  predict(fit_atoms, data.train)
## Warning in predict.lm(modelFit, newdata): prediction from a rank-deficient
## fit may be misleading
estimated_electrons <-  predict(fit_electrons, newdata = data.train)
## Warning in predict.lm(modelFit, newdata): prediction from a rank-deficient
## fit may be misleading
data.train$estimated_atoms <- estimated_atoms

4.3.3 Remove strong correlated attributes

strongCorrelated <- findCorrelation(correlation,cutoff=cutoff.cla)
cn <- colnames(correlation)
featuresNames <- cn[strongCorrelated]
data.train <- data.train %>% select_(.dots=setdiff(colnames(data.train),featuresNames))

4.3.4 Remove zero var attributes

zeroVarNames<-nearZeroVar(data.train,names=TRUE,foreach=TRUE,allowParallel=TRUE)
data.train <- data.train %>% select_(.dots=setdiff(colnames(data.train),zeroVarNames))

4.3.5 Remove top incompatibile classes

toRemove <- unique(append(as.character(df.atoms$res_name),as.character(df.electrons$res_name)))
idx<-data.labels %in% toRemove
data.train <- data.train[-idx,]
data.labels<- data.labels[-idx]

4.3.6 Training attributes, ordering

##  [1] "part_02_density_segments_count" "part_00_shape_Z_6_0"           
##  [3] "part_02_density_Z_7_0"          "estimated_atoms"               
##  [5] "skeleton_closeness_050_plus"    "part_02_shape_CI"              
##  [7] "part_00_shape_CI"               "skeleton_deg_3"                
##  [9] "skeleton_center"                "part_02_shape_sqrt_E3"         
## [11] "part_02_parts"                  "part_01_parts"                 
## [13] "part_01_mean"                   "skeleton_deg_0"                
## [15] "skeleton_density"               "part_00_shape_E2_E1"           
## [17] "part_00_shape_E3_E2"            "part_00_density_O5_norm"

4.3.7 Training

  partition<-part.cla
  inTraining <- createDataPartition(y = data.labels,p=partition, list=FALSE )
  
  training <- data.train[inTraining,]
  ytraining <- data.labels[inTraining]
  testing <- data.train[-inTraining,]
  ytesting <- data.labels[-inTraining]
  
  folds<-ncol(training)
  cvIndex <- createFolds(factor(ytraining), folds, returnTrain = TRUE)
  ctrl <- trainControl(index = cvIndex,
               method = 'repeatedcv', 
               number = folds,
               allowParallel=TRUE,
               verboseIter=FALSE,
               returnData = FALSE,
               repeats = 2
               )
  grid <- expand.grid(
    mtry = seq(1,ceiling(sqrt(folds)),by=1)
  )
  
  fit <- train( x = training,
                y = ytraining,
                method="parRF",
                preProcess = c("scale", "center"),
                trControl = ctrl,
                metric="Accuracy",
                maximize = TRUE,
                tuneGrid=grid,
                importance=TRUE,
                ntree=ntree
                )
## Warning: executing %dopar% sequentially: no parallel backend registered
  print(fit)
## Parallel Random Forest 
## 
## Pre-processing: scaled (18), centered (18) 
## Resampling: Cross-Validated (18 fold, repeated 2 times) 
## Summary of sample sizes: 1074, 1072, 1069, 1075, 1071, 1072, ... 
## Resampling results across tuning parameters:
## 
##   mtry  Accuracy   Kappa    
##   1     0.3121479  0.2300558
##   2     0.3784809  0.3221318
##   3     0.3890823  0.3355259
##   4     0.3806292  0.3278136
##   5     0.3905706  0.3386040
## 
## Accuracy was used to select the optimal model using the largest value.
## The final value used for the model was mtry = 5.

4.3.8 Predict

  rfClasses <- predict(fit, testing)
  confusionMatrix(data = rfClasses, ytesting)
## Confusion Matrix and Statistics
## 
##           Reference
## Prediction 8PH ACT ACY ADP BGM BR C8E CA CD CIT CL CO DLE DMS EDO EPE FAD
##        8PH   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        ACT   0   1   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        ACY   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        ADP   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        BGM   0   0   0   0   2  0   0  0  0   0  0  0   0   0   1   0   0
##        BR    0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        C8E   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        CA    0   0   0   0   0  0   0  4  1   0  0  0   0   0   0   0   0
##        CD    0   0   0   0   0  0   0  0  1   0  0  0   0   0   0   0   0
##        CIT   1   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        CL    0   0   0   0   0  0   0  2  0   0  4  0   0   0   0   0   0
##        CO    0   0   0   0   0  0   0  1  0   0  0  0   0   0   0   0   0
##        DLE   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        DMS   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        EDO   0   1   0   0   0  0   0  0  0   0  0  0   0   0   2   0   0
##        EPE   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   1   0
##        FAD   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   1
##        FES   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        FMN   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        FMT   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        GDP   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        GLC   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        GOL   0   3   0   0   0  0   1  0  1   1  1  0   1   1   9   0   0
##        GSH   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        GTP   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        H4B   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        HEC   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        HEM   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   1   0
##        IOD   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        K     0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        LHG   0   0   0   0   0  0   0  0  0   0  3  0   0   0   1   0   0
##        MAN   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        MG    0   0   0   0   0  0   0  0  0   0  2  1   0   0   0   0   0
##        MLY   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        MN    0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        MPG   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        NA    0   0   0   0   0  0   0  0  0   0  1  0   0   0   0   0   0
##        NAD   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   1
##        NAG   1   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        NAI   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        NAP   0   0   0   1   0  0   0  0  0   0  0  0   0   0   0   0   0
##        NDP   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        PEG   0   0   0   0   0  0   0  0  0   0  0  0   0   0   1   0   0
##        PG4   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        PGE   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        PO4   0   0   0   0   0  1   0  0  0   0  0  1   0   0   0   0   0
##        SEP   0   0   0   0   0  0   0  0  0   0  0  0   0   0   0   0   0
##        SO4   0   0   3   0   0  0   0  3  0   0  1  0   0   0   1   0   0
##        UMQ   0   0   0   0   0  0   0  0  0   0  1  0   0   0   0   0   0
##        ZN    0   0   0   0   0  0   0  0  2   0  0  0   0   0   0   0   0
##           Reference
## Prediction FES FMN FMT GDP GLC GOL GSH GTP H4B HEC HEM IOD  K LHG MAN MG
##        8PH   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        ACT   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        ACY   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        ADP   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        BGM   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        BR    0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        C8E   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        CA    0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        CD    0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        CIT   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        CL    0   0   0   0   0   0   0   0   0   0   1   0  1   0   0  0
##        CO    0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        DLE   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        DMS   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        EDO   0   0   0   0   0   3   0   0   0   1   1   0  0   0   0  0
##        EPE   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        FAD   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        FES   1   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        FMN   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        FMT   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        GDP   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        GLC   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        GOL   0   0   0   0   0  17   0   0   1   0   3   0  0   0   1  2
##        GSH   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        GTP   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        H4B   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        HEC   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        HEM   0   0   0   0   0   0   0   0   0   0  10   0  0   1   0  0
##        IOD   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        K     0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        LHG   0   0   0   0   0   1   0   0   0   0   0   0  0   4   0  0
##        MAN   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        MG    0   1   0   0   0   0   0   0   0   0   0   0  1   0   0  1
##        MLY   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        MN    0   0   0   0   0   0   0   0   0   0   0   0  0   1   0  0
##        MPG   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        NA    0   0   0   0   0   3   0   0   0   0   0   0  0   0   0  1
##        NAD   0   0   0   1   0   0   0   0   0   0   0   0  0   0   0  0
##        NAG   0   0   1   0   1   1   1   1   0   0   0   0  0   1   0  1
##        NAI   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        NAP   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        NDP   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        PEG   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        PG4   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        PGE   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        PO4   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        SEP   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        SO4   0   0   1   0   0   1   0   0   0   0   1   0  2   0   1  5
##        UMQ   0   0   0   0   0   0   0   0   0   0   0   0  0   0   0  0
##        ZN    0   0   0   0   0   0   0   0   0   0   0   1  0   0   0  0
##           Reference
## Prediction MLY MN MPG NA NAD NAG NAI NAP NDP PEG PG4 PGE PO4 SEP SO4 UMQ
##        8PH   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        ACT   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        ACY   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        ADP   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        BGM   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        BR    0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        C8E   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        CA    0  0   0  0   0   0   0   0   0   0   0   0   0   0   2   0
##        CD    0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        CIT   0  0   0  0   0   1   0   0   0   0   0   0   0   0   0   0
##        CL    0  0   0  2   0   0   0   0   0   0   0   0   0   0   1   0
##        CO    0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        DLE   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        DMS   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        EDO   0  0   0  1   1   2   0   1   0   2   1   0   0   0   3   0
##        EPE   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        FAD   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        FES   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        FMN   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        FMT   0  0   0  0   0   0   0   0   0   0   0   0   0   0   1   0
##        GDP   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        GLC   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        GOL   0  1   0  0   1   5   0   0   0   1   1   0   0   0   5   0
##        GSH   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        GTP   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        H4B   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        HEC   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        HEM   0  0   0  0   0   0   1   0   0   0   0   0   0   0   0   0
##        IOD   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        K     0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        LHG   0  0   1  0   0   1   0   0   0   0   0   1   0   0   0   1
##        MAN   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        MG    0  0   0  1   0   0   0   0   0   0   0   0   1   0   0   0
##        MLY   1  0   0  0   0   1   0   0   0   0   0   0   1   0   0   1
##        MN    0  0   0  0   0   0   0   0   0   0   0   0   1   0   0   0
##        MPG   0  0   1  0   0   0   0   0   0   0   0   0   1   0   0   0
##        NA    0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        NAD   0  0   0  0   1   1   0   0   0   0   0   0   0   0   0   0
##        NAG   0  0   0  0   0   8   0   0   1   0   1   0   1   0   1   0
##        NAI   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        NAP   0  0   0  0   0   0   1   2   0   0   0   0   0   0   0   0
##        NDP   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        PEG   0  0   0  0   0   0   0   0   0   2   0   0   0   0   0   0
##        PG4   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        PGE   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        PO4   0  0   0  0   0   0   0   1   0   0   0   0   0   0   2   0
##        SEP   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##        SO4   2  2   0  1   0   0   0   0   1   0   0   0   2   1  25   0
##        UMQ   0  0   0  0   0   0   0   0   0   0   0   0   0   0   0   1
##        ZN    0  1   0  0   0   0   0   0   0   0   0   0   0   0   0   0
##           Reference
## Prediction ZN
##        8PH  0
##        ACT  0
##        ACY  0
##        ADP  0
##        BGM  0
##        BR   0
##        C8E  0
##        CA   3
##        CD   0
##        CIT  0
##        CL   0
##        CO   0
##        DLE  0
##        DMS  0
##        EDO  0
##        EPE  0
##        FAD  0
##        FES  0
##        FMN  0
##        FMT  0
##        GDP  0
##        GLC  0
##        GOL  0
##        GSH  0
##        GTP  0
##        H4B  0
##        HEC  0
##        HEM  0
##        IOD  0
##        K    0
##        LHG  0
##        MAN  0
##        MG   0
##        MLY  0
##        MN   0
##        MPG  0
##        NA   0
##        NAD  0
##        NAG  0
##        NAI  0
##        NAP  0
##        NDP  0
##        PEG  0
##        PG4  0
##        PGE  0
##        PO4  1
##        SEP  0
##        SO4  3
##        UMQ  0
##        ZN   6
## 
## Overall Statistics
##                                          
##                Accuracy : 0.3692         
##                  95% CI : (0.3104, 0.431)
##     No Information Rate : 0.1538         
##     P-Value [Acc > NIR] : < 2.2e-16      
##                                          
##                   Kappa : 0.3158         
##  Mcnemar's Test P-Value : NA             
## 
## Statistics by Class:
## 
##                      Class: 8PH Class: ACT Class: ACY Class: ADP
## Sensitivity            0.000000   0.200000    0.00000   0.000000
## Specificity            1.000000   1.000000    1.00000   1.000000
## Pos Pred Value              NaN   1.000000        NaN        NaN
## Neg Pred Value         0.992308   0.984556    0.98846   0.996154
## Prevalence             0.007692   0.019231    0.01154   0.003846
## Detection Rate         0.000000   0.003846    0.00000   0.000000
## Detection Prevalence   0.000000   0.003846    0.00000   0.000000
## Balanced Accuracy      0.500000   0.600000    0.50000   0.500000
##                      Class: BGM Class: BR Class: C8E Class: CA Class: CD
## Sensitivity            1.000000  0.000000   0.000000   0.40000  0.200000
## Specificity            0.996124  1.000000   1.000000   0.97600  1.000000
## Pos Pred Value         0.666667       NaN        NaN   0.40000  1.000000
## Neg Pred Value         1.000000  0.996154   0.996154   0.97600  0.984556
## Prevalence             0.007692  0.003846   0.003846   0.03846  0.019231
## Detection Rate         0.007692  0.000000   0.000000   0.01538  0.003846
## Detection Prevalence   0.011538  0.000000   0.000000   0.03846  0.003846
## Balanced Accuracy      0.998062  0.500000   0.500000   0.68800  0.600000
##                      Class: CIT Class: CL Class: CO Class: DLE Class: DMS
## Sensitivity            0.000000   0.30769  0.000000   0.000000   0.000000
## Specificity            0.992278   0.97166  0.996124   1.000000   1.000000
## Pos Pred Value         0.000000   0.36364  0.000000        NaN        NaN
## Neg Pred Value         0.996124   0.96386  0.992278   0.996154   0.996154
## Prevalence             0.003846   0.05000  0.007692   0.003846   0.003846
## Detection Rate         0.000000   0.01538  0.000000   0.000000   0.000000
## Detection Prevalence   0.007692   0.04231  0.003846   0.000000   0.000000
## Balanced Accuracy      0.496139   0.63968  0.498062   0.500000   0.500000
##                      Class: EDO Class: EPE Class: FAD Class: FES
## Sensitivity            0.133333   0.500000   0.500000   1.000000
## Specificity            0.930612   1.000000   1.000000   1.000000
## Pos Pred Value         0.105263   1.000000   1.000000   1.000000
## Neg Pred Value         0.946058   0.996139   0.996139   1.000000
## Prevalence             0.057692   0.007692   0.007692   0.003846
## Detection Rate         0.007692   0.003846   0.003846   0.003846
## Detection Prevalence   0.073077   0.003846   0.003846   0.003846
## Balanced Accuracy      0.531973   0.750000   0.750000   1.000000
##                      Class: FMN Class: FMT Class: GDP Class: GLC
## Sensitivity            0.000000   0.000000   0.000000   0.000000
## Specificity            1.000000   0.996124   1.000000   1.000000
## Pos Pred Value              NaN   0.000000        NaN        NaN
## Neg Pred Value         0.996154   0.992278   0.996154   0.996154
## Prevalence             0.003846   0.007692   0.003846   0.003846
## Detection Rate         0.000000   0.000000   0.000000   0.000000
## Detection Prevalence   0.000000   0.003846   0.000000   0.000000
## Balanced Accuracy      0.500000   0.498062   0.500000   0.500000
##                      Class: GOL Class: GSH Class: GTP Class: H4B
## Sensitivity             0.65385   0.000000   0.000000   0.000000
## Specificity             0.83333   1.000000   1.000000   1.000000
## Pos Pred Value          0.30357        NaN        NaN        NaN
## Neg Pred Value          0.95588   0.996154   0.996154   0.996154
## Prevalence              0.10000   0.003846   0.003846   0.003846
## Detection Rate          0.06538   0.000000   0.000000   0.000000
## Detection Prevalence    0.21538   0.000000   0.000000   0.000000
## Balanced Accuracy       0.74359   0.500000   0.500000   0.500000
##                      Class: HEC Class: HEM Class: IOD Class: K Class: LHG
## Sensitivity            0.000000    0.62500   0.000000  0.00000    0.57143
## Specificity            1.000000    0.98770   1.000000  1.00000    0.96443
## Pos Pred Value              NaN    0.76923        NaN      NaN    0.30769
## Neg Pred Value         0.996154    0.97571   0.996154  0.98462    0.98785
## Prevalence             0.003846    0.06154   0.003846  0.01538    0.02692
## Detection Rate         0.000000    0.03846   0.000000  0.00000    0.01538
## Detection Prevalence   0.000000    0.05000   0.000000  0.00000    0.05000
## Balanced Accuracy      0.500000    0.80635   0.500000  0.50000    0.76793
##                      Class: MAN Class: MG Class: MLY Class: MN Class: MPG
## Sensitivity            0.000000  0.100000   0.333333  0.000000   0.500000
## Specificity            1.000000  0.972000   0.988327  0.992188   0.996124
## Pos Pred Value              NaN  0.125000   0.250000  0.000000   0.500000
## Neg Pred Value         0.992308  0.964286   0.992188  0.984496   0.996124
## Prevalence             0.007692  0.038462   0.011538  0.015385   0.007692
## Detection Rate         0.000000  0.003846   0.003846  0.000000   0.003846
## Detection Prevalence   0.000000  0.030769   0.015385  0.007692   0.007692
## Balanced Accuracy      0.500000  0.536000   0.660830  0.496094   0.748062
##                      Class: NA Class: NAD Class: NAG Class: NAI Class: NAP
## Sensitivity            0.00000   0.333333    0.42105   0.000000   0.500000
## Specificity            0.98039   0.988327    0.95021   1.000000   0.992188
## Pos Pred Value         0.00000   0.250000    0.40000        NaN   0.500000
## Neg Pred Value         0.98039   0.992188    0.95417   0.992308   0.992188
## Prevalence             0.01923   0.011538    0.07308   0.007692   0.015385
## Detection Rate         0.00000   0.003846    0.03077   0.000000   0.007692
## Detection Prevalence   0.01923   0.015385    0.07692   0.000000   0.015385
## Balanced Accuracy      0.49020   0.660830    0.68563   0.500000   0.746094
##                      Class: NDP Class: PEG Class: PG4 Class: PGE
## Sensitivity            0.000000   0.400000    0.00000   0.000000
## Specificity            1.000000   0.996078    1.00000   1.000000
## Pos Pred Value              NaN   0.666667        NaN        NaN
## Neg Pred Value         0.992308   0.988327    0.98846   0.996154
## Prevalence             0.007692   0.019231    0.01154   0.003846
## Detection Rate         0.000000   0.007692    0.00000   0.000000
## Detection Prevalence   0.000000   0.011538    0.00000   0.000000
## Balanced Accuracy      0.500000   0.698039    0.50000   0.500000
##                      Class: PO4 Class: SEP Class: SO4 Class: UMQ Class: ZN
## Sensitivity             0.00000   0.000000    0.62500   0.333333   0.46154
## Specificity             0.97628   1.000000    0.85909   0.996109   0.98381
## Pos Pred Value          0.00000        NaN    0.44643   0.500000   0.60000
## Neg Pred Value          0.97244   0.996154    0.92647   0.992248   0.97200
## Prevalence              0.02692   0.003846    0.15385   0.011538   0.05000
## Detection Rate          0.00000   0.000000    0.09615   0.003846   0.02308
## Detection Prevalence    0.02308   0.000000    0.21538   0.007692   0.03846
## Balanced Accuracy       0.48814   0.500000    0.74205   0.664721   0.72267

4.3.9 Accuracy

  print(ggplot(fit) + ggtitle("Accurency ligands training")+ theme_bw())